metfrag: test-data/A06_spec_trees_non_merged

annotate test-data/A06_spec_trees_non_merged_pls.msp @ 2:f151ee133612 draft default tip

"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"

author	computational-metabolomics
date	Tue, 14 Jul 2020 07:41:53 -0400
parents	fd5c0b39569a
children

rev	line source
0 fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1 RECORD_TITLE: 1_2: FTMS + p NSI d Full ms2 137.05@hcd40.00 [50.00-150.00]<#>1_2: FTMS + p NSI d Full ms2 137.05@hcd80.00 [50.00-150.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	3 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045837402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	4 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	5 CH$FORMULA: C5H4N4O
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	6 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	7 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	8 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	9 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	10 55.0290744 22578.4091797 1.72798505995
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	11 67.0290744 17079.2054036 1.30711652616
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	12 92.0243234 35477.718099 2.71520311056
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	13 94.0399734 458944.325358 35.1242167353
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	14 110.0348884 1306632.19857 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	15 119.0352224 894649.196291 68.4698568788
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	16 120.0192384 35990.6210938 2.75445692623
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	17
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	18 RECORD_TITLE: 1_1: FTMS + p NSI d Full ms2 137.05@hcd40.00 [50.00-150.00]<#>1_1: FTMS + p NSI d Full ms2 137.05@hcd80.00 [50.00-150.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	19 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	20 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045837402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	21 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	22 CH$FORMULA: CH15NPS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	23 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	24 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	25 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	26 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	27 110.0347334 1306632.19857 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	28 120.0190834 35990.6210938 2.75445692623
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	29
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	30 RECORD_TITLE: 3_14: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	31 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	32 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	33 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	34 CH$FORMULA: CH146NO2PS
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	35 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	36 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	37 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	38 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	39 235.0829854 5067.24690755 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	40
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	41 RECORD_TITLE: 3_11: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_11: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_11: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	42 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	43 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	44 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	45 CH$FORMULA: C2H26N2O4P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	46 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	47 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	48 PK$NUM_PEAK: 6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	49 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	50 137.0456324 5325.18063693 14.7467753513
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	51 138.0660334 8148.97111005 22.5665671265
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	52 156.0765984 36110.8141277 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	53 161.0603304 1948.28767904 5.39530255993
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	54 171.0636884 3805.06982422 10.5372030959
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	55 235.0827244 5067.24690755 14.0324914571
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	56
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	57 RECORD_TITLE: 3_10: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	58 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	59 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	60 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	61 CH$FORMULA: C5H143O2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	62 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	63 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	64 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	65 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	66 235.0826734 5067.24690755 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	67
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	68 RECORD_TITLE: 3_13: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_13: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_13: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	69 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	70 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	71 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	72 CH$FORMULA: C6H15N5O5P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	73 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	74 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	75 PK$NUM_PEAK: 18
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	76 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	77 70.0651254 813.814819336 0.414224977049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	78 82.0525494 2364.79215495 1.20365954617
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	79 83.0603744 1929.60078939 0.982150759249
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	80 85.0760244 944.649047852 0.480818511618
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	81 86.0964254 5916.5789388 3.01148948987
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	82 93.0447244 1327.61175537 0.675743345822
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	83 95.0603744 4523.99552409 2.30267610962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	84 105.0447244 1210.09474691 0.615928165544
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	85 110.0236554 2863.59191895 1.45754447906
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	86 110.0712734 196466.863281 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	87 121.0396394 1337.42224121 0.680736801551
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	88 137.0458394 5325.18063693 2.71047267106
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	89 138.0661884 8148.97111005 4.1477585451
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	90 150.0524324 913.132537842 0.464776870049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	91 156.0769094 36110.8141277 18.3801041685
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	92 161.0600184 1948.28767904 0.991662230719
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	93 166.0614154 959.693511963 0.488476018772
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	94 235.0828794 5067.24690755 2.57918654725
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	95
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	96 RECORD_TITLE: 3_12: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_12: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_12: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	97 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	98 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	99 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	100 CH$FORMULA: C3H20N6O2S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	101 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	102 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	103 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	104 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	105 128.9860924 1063.96577962 20.9969200047
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	106 156.9810074 1116.32675171 22.030241906
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	107 161.0603924 1948.28767904 38.4486431111
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	108 174.9915724 1286.18322754 25.3822884696
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	109 235.0827864 5067.24690755 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	110
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	111 RECORD_TITLE: 6_16: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_16: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_16: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	112 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	113 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	114 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	115 CH$FORMULA: C12H13N5PS
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	116 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	117 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	118 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	119 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	120 70.0651254 1306.6254069 20.3878242079
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	121 84.0807754 448.410766602 6.99674124974
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	122 86.0964254 461.979431152 7.20845881326
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	123 95.0603744 849.053141276 13.2481322467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	124 110.0712734 2479.54288737 38.6893475641
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	125 122.0712734 863.803812663 13.4782931586
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	126 159.0262984 881.635823568 13.7565335033
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	127 160.0310634 6408.85164388 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	128
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	129 RECORD_TITLE: 6_17: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_17: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_17: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	130 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	131 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	133 CH$FORMULA: CH18N5O8P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	134 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	135 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	136 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	137 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	138 159.0277704 690313.666665 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	139 160.0243624 1548.72374471 0.224350729168
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	140
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	141 RECORD_TITLE: 12_25: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_25: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_25: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	142 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	143 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	144 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	145 CH$FORMULA: C3H32N2S8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	146 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	147 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	148 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	149 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	150 76.0215474 379.493642171 20.1975744173
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	151 199.0710864 412.669647217 21.963282077
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	152 231.0431584 1878.90701294 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	153
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	154 RECORD_TITLE: 6_15: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_15: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_15: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	155 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	156 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	157 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	158 CH$FORMULA: C11H19NO2P3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	159 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	160 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	161 PK$NUM_PEAK: 6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	162 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	163 70.0651254 1306.6254069 20.3878242079
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	164 84.0443904 529.194803874 8.25724846321
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	165 84.0807754 448.410766602 6.99674124974
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	166 86.0964254 461.979431152 7.20845881326
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	167 160.0310634 6408.85164388 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	168 195.0361264 1296.77543132 20.234130908
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	169
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	170 RECORD_TITLE: 12_23: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_23: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_23: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	171 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	172 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	173 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	174 CH$FORMULA: C4H135N4O7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	175 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	176 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	177 PK$NUM_PEAK: 14
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	178 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	179 71.0127564 207.915283203 9.58293444788
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	180 124.0227074 796.784576416 36.7242573381
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	181 169.0580904 596.368469238 27.486964207
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	182 200.0751374 336.69682312 15.5185493585
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	183 232.0405714 240.709289551 11.0944289772
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	184 235.0137424 866.191558837 39.9232648979
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	185 247.0137424 2169.64108785 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	186 249.0293924 1576.70782471 72.6713664089
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	187 259.0137424 527.621429443 24.3183737807
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	188 263.0086574 671.352722168 30.9430313579
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	189 264.0164824 274.728988647 12.662416387
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	190 277.0243074 787.013214111 36.2738896547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	191 281.0192224 258.13458252 11.8975707072
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	192 307.0348724 2006.81152344 92.4950921457
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	193
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	194 RECORD_TITLE: 6_13: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_13: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_13: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	195 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	196 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	198 CH$FORMULA: C5H15N4O8P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	199 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	200 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	201 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	202 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	203 70.0651254 1306.6254069 0.189279956344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	204 84.0443904 529.194803874 0.0766600502682
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	205 84.0807754 448.410766602 0.0649575386169
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	206 86.0964254 461.979431152 0.0669231182085
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	207 95.0603744 849.053141276 0.122995267554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	208 110.0712734 2479.54288737 0.359190757348
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	209 159.0276144 690313.666665 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	210 160.0243624 1548.72374471 0.224350729168
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	211 177.0254474 1312.18778483 0.190085731776
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	212 195.0360124 1296.77543132 0.187853072297
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	214 RECORD_TITLE: 6_10: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	215 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	216 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	217 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	218 CH$FORMULA: CH26NO7P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	219 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	220 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	221 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	222 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	223 159.0273034 1103430.95833 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	224
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	225 RECORD_TITLE: 12_20: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_20: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_20: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	226 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	227 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	228 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	229 CH$FORMULA: C11H19N2O3P3S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	230 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	231 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	232 PK$NUM_PEAK: 40
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	233 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	234 71.0127564 207.915283203 0.216961029292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	235 76.0215474 379.493642171 0.396004228004
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	236 86.0964254 371.63130188 0.387799821787
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	237 105.0004784 396.980895996 0.414252297751
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	238 109.0760244 364.92791748 0.38080479402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	239 122.0270274 4137.30795628 4.31730933322
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	240 123.0264544 532.023727417 0.555170421962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	241 125.9977524 231.322723389 0.241386854261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	242 130.0498704 971.771247862 1.01404998673
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	243 136.0758464 235.365745544 0.245605775711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	244 139.0324464 289.75042216 0.302356560139
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	245 140.0132464 548.998168945 0.572883368547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	246 147.9821024 247.580780029 0.258352248283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	247 149.9977524 1465.71541341 1.52948412374
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	248 165.9926674 587.422119141 0.612979025083
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	249 168.0081614 682.549377441 0.712244973966
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	250 177.0083394 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	251 179.0023814 422.887283325 0.441285791266
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	252 184.0030764 274.209452311 0.286139451119
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	253 185.0379264 330.458770752 0.344836002127
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	254 193.0032544 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	255 194.0003144 438.198239645 0.457262879585
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	256 195.0189044 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	257 196.0288524 1119.2911377 1.16798800728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	258 211.0138194 18398.1219075 19.1985668615
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	259 212.0167744 215.332168579 0.224700600239
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	260 222.0011244 4704.14200846 4.90880456871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	261 223.0201204 6413.97005208 6.69302190252
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	262 224.9925484 242.34072113 0.25288421075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	263 229.0241604 266.182261149 0.277763021883
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	264 233.0393909 530.847488403 0.553943008453
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	265 233.0954414 426.534858704 0.445092061283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	266 239.0085104 25619.9534506 26.734597791
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	267 240.0116894 463.496749878 0.483662049166
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	268 241.0306854 449.311477661 0.468859619958
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	269 263.0085104 671.352722168 0.700561187112
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	270 264.0163354 274.728988647 0.286681590862
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	271 277.0241604 787.013214111 0.821253706651
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	272 281.0190754 258.13458252 0.269365213834
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	273 307.0347254 2006.81152344 2.09412163941
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	274
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	275 RECORD_TITLE: 6_18: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	276 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	277 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	278 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	279 CH$FORMULA: C2H12N9O6S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	280 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	281 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	282 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	283 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	284 159.0261154 881.635823568 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	285
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	286 RECORD_TITLE: 12_28: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_28: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_28: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	287 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	288 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	289 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	290 CH$FORMULA: C4H27N4P3S4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	291 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	292 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	293 PK$NUM_PEAK: 19
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	294 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	295 76.0215474 379.493642171 2.06267598442
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	296 123.0266104 532.023727417 2.8917284606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	297 137.0456324 310.089518229 1.6854411542
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	298 139.0327584 289.75042216 1.57489130475
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	299 174.9928464 8288.38403321 45.050163679
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	300 176.0006714 234.601882935 1.27514038723
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	301 177.0084964 907.049053192 4.93011763782
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	302 184.0031394 274.209452311 1.49042089018
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	303 186.0411934 311.495994568 1.69308582764
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	304 194.0003774 438.198239645 2.38175527832
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	305 194.0066774 1652.79308065 8.98348803729
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	306 196.0286034 720.052612305 3.91372888996
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	307 199.0711104 412.669647217 2.24299876526
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	308 211.0140384 18398.1219075 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	309 212.0169314 248.35995992 1.34992017755
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	310 222.0012814 4704.14200846 25.5685989695
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	311 231.0431824 1878.90701294 10.212493549
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	312 233.0956604 426.534858704 2.31836086774
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	313 241.0309044 449.311477661 2.44215947649
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	314
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	315 RECORD_TITLE: 5_3: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_3: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	316 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	317 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	318 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	319 CH$FORMULA: C4H17N7O2PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	320 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	321 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	322 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	323 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	324 70.0651254 1239.52301025 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	325 83.0603744 603.151855469 48.6599966664
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	326 159.1226944 833.754302979 67.2641246739
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	328 RECORD_TITLE: 4_9: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	329 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	330 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	331 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	332 CH$FORMULA: C5H143O2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	333 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	334 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	335 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	336 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	337 235.0826734 5694.4695638 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	338
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	339 RECORD_TITLE: 5_7: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	340 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	341 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	342 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	343 CH$FORMULA: C2H143N2O2P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	344 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	345 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	346 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	347 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	348 160.0306744 7423.31429036 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	349
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	350 RECORD_TITLE: 5_6: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_6: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_6: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	351 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	352 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	353 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	354 CH$FORMULA: C9H12N3O8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	355 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	356 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	357 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	358 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	359 70.0651254 1239.52301025 0.183525298898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	360 83.0603744 603.151855469 0.0893034043255
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	361 86.0964254 404.994552612 0.0599639907489
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	362 93.0447244 458.628860474 0.0679051522281
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	363 95.0603744 801.591166178 0.118684572331
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	364 110.0712734 2591.87412516 0.383756065511
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	365 122.0712734 901.27532959 0.133443931967
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	366 159.0274584 675396.262913 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	367
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	368 RECORD_TITLE: 5_5: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	369 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	370 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	371 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	372 CH$FORMULA: C8H6N10O3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	373 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	374 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	375 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	376 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	377 83.0603744 603.151855469 75.244324154
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	378 93.0447244 458.628860474 57.2148097216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	379 95.0603744 801.591166178 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	380
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	381 RECORD_TITLE: 5_4: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	382 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	383 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	384 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	385 CH$FORMULA: C5H23O7PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	386 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	387 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	388 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	389 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	390 159.0273034 1074894.97917 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	391 159.1227014 833.754302979 0.0775661175404
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	392
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	393 RECORD_TITLE: 4_2: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	394 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	395 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	396 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	397 CH$FORMULA: H34NP4S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	398 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	399 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	400 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	401 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	402 110.0347334 933.602274577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	403
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	404 RECORD_TITLE: 5_9: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_9: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_9: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	405 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	406 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	407 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	408 CH$FORMULA: C15H16O2P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	409 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	410 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	411 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	412 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	413 160.0307514 6743.0345052 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	414 195.0358144 1140.4095459 16.9124085754
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	415
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	416 RECORD_TITLE: 5_8: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	417 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	418 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	419 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	420 CH$FORMULA: C3H137N6S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	421 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	422 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	423 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	424 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	425 160.0306744 7423.31429036 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	426
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	427 RECORD_TITLE: 4_6: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_6: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_6: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	428 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	429 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	430 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	431 CH$FORMULA: C6H23NO4PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	432 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	433 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	434 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	435 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	436 86.0964254 4810.04223633 12.4243567543
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	437 110.0236554 2448.12654623 6.32351985608
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	438 110.0347334 933.602274577 2.41149810253
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	439 137.0456324 5419.28781467 13.9980403197
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	440 138.0660334 7880.52775066 20.3554321097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	441 156.0765984 38714.6178386 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	442 161.0600184 1565.04423014 4.0425149918
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	443 166.0609484 1693.62827047 4.37464804
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	444
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	445 RECORD_TITLE: 4_7: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_7: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_7: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	446 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	447 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	448 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	449 CH$FORMULA: C10H12N4O5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	450 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	451 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	452 PK$NUM_PEAK: 15
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	453 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	454 83.0603744 1864.35213216 0.941755945593
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	455 86.0964254 4810.04223633 2.42973727789
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	456 93.0447244 1250.13537598 0.631491445643
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	457 105.0447244 1015.75085449 0.513094811841
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	458 110.0236554 2448.12654623 1.23664284804
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	459 110.0348884 933.602274577 0.471598405545
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	460 110.0712734 197965.528212 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	461 111.0552894 824.668609619 0.416571822917
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	462 120.0807754 1197.83569336 0.605072865048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	463 121.0396394 1162.95054626 0.587451035929
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	464 137.0457874 5419.28781467 2.73749064477
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	465 138.0661884 7880.52775066 3.98075757019
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	466 150.0522764 919.167175293 0.464306681873
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	467 156.0767534 38714.6178386 19.5562420328
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	468 166.0611034 1693.62827047 0.855516758784
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	469
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	470 RECORD_TITLE: 4_4: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_4: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	471 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	472 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	473 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	474 CH$FORMULA: C3H28N2OS5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	475 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	476 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	477 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	478 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	479 128.9860924 992.243835447 83.7525341735
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	480 156.9810074 1184.73291016 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	481
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	482 RECORD_TITLE: 4_5: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_5: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	483 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	484 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	485 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	486 CH$FORMULA: C4H23N4OP3S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	487 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	488 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	489 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	490 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	491 83.0603744 1864.35213216 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	492 110.0348884 933.602274577 50.0764988798
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	493
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	494 RECORD_TITLE: 12_30: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_30: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_30: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	495 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	496 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	497 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	498 CH$FORMULA: C5H22N6P6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	499 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	500 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	501 PK$NUM_PEAK: 4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	502 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	503 86.0964254 371.63130188 36.7305253511
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	504 110.0712734 717.586954752 70.9233740532
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	505 224.0200154 1011.77780151 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	506 233.0956844 426.534858704 42.1569694519
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	507
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	508 RECORD_TITLE: 12_31: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_31: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_31: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	509 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	510 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	511 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	512 CH$FORMULA: C2H12N10O7S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	513 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	514 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	515 PK$NUM_PEAK: 13
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	516 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	517 76.0215474 379.493642171 18.9102782069
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	518 124.0227074 796.784576416 39.7040064356
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	519 179.0029024 316.335632324 15.7630962663
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	520 179.9947794 230.910499573 11.5063371361
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	521 196.0247364 337.682826996 16.8268331655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	522 197.0213284 464.43107605 23.142735161
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	523 224.0196514 1011.77780151 50.4171811698
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	524 231.0432234 1878.90701294 93.6264811615
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	525 232.0406844 240.709289551 11.9946136814
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	526 233.0952584 426.534858704 21.2543556643
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	527 259.0138554 527.621429443 26.2915287898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	528 277.0244204 787.013214111 39.2170966191
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	529 307.0349854 2006.81152344 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	530
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	531 RECORD_TITLE: 12_32: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_32: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_32: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	532 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	533 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	534 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	535 CH$FORMULA: C10H139NOP2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	536 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	537 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	538 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	539 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	540 86.0964254 371.63130188 67.6926304862
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	541 136.0756904 235.365745544 42.8718634884
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	542 140.0130904 548.998168945 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	543 200.0745504 424.174110412 77.2633014838
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	544 240.0119504 360.467781067 65.6591955051
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	545
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	546 RECORD_TITLE: 12_33: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_33: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_33: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	547 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	548 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	549 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	550 CH$FORMULA: C3H18N3O12S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	551 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	552 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	553 PK$NUM_PEAK: 19
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	554 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	555 71.0127564 207.915283203 5.02537605129
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	556 76.0215474 379.493642171 9.17247751874
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	557 105.0004784 396.980895996 9.59514979767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	558 110.0793604 240.905975342 5.82277118087
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	559 122.0270274 4137.30795628 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	560 179.0029024 316.335632324 7.645929084
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	561 185.0377504 330.458770752 7.98728966381
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	562 196.0247434 337.682826996 8.16189731498
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	563 224.0196584 1011.77780151 24.4549792329
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	564 231.0432304 1878.90701294 45.4137577573
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	565 233.0952654 426.534858704 10.3094781247
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	566 247.0138624 2169.64108785 52.4408893604
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	567 249.0295124 1576.70782471 38.1095108551
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	568 259.0138624 527.621429443 12.7527714886
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	569 263.0087774 671.352722168 16.2268008391
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	570 264.0166024 274.728988647 6.64028376785
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	571 277.0244274 787.013214111 19.0223503405
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	572 281.0193424 258.13458252 6.23919189114
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	573 307.0349924 2006.81152344 48.5052489359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	574
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	575 RECORD_TITLE: 12_34: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_34: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_34: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	576 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	577 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	578 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	579 CH$FORMULA: C6H27NO3PS5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	580 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	581 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	582 PK$NUM_PEAK: 24
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	583 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	584 71.0127564 207.915283203 0.811536537739
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	585 76.0215474 379.493642171 1.48124251242
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	586 86.0964254 371.63130188 1.45055416512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	587 105.0004784 396.980895996 1.54949889648
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	588 110.0793604 240.905975342 0.940306061863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	589 122.0270274 4137.30795628 16.1487723398
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	590 123.0266104 532.023727417 2.07659911812
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	591 130.0498704 971.771247862 3.79302503316
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	592 137.0456324 310.089518229 1.2103438003
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	593 156.0765984 1264.3899231 4.93517650428
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	594 177.9990994 624.539642334 2.43770795111
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	595 186.0412624 311.495994568 1.2158335696
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	596 194.0067464 1652.79308065 6.45119470588
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	597 196.0289844 1119.2911377 4.36882580547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	598 197.0218234 367.898071289 1.43598259068
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	599 199.0710864 412.669647217 1.61073535131
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	600 229.0242924 266.182261149 1.03896465566
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	601 233.0394884 530.847488403 2.07200801292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	602 239.0086424 25619.9534506 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	603 263.0087984 671.352722168 2.62042912554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	604 264.0166234 274.728988647 1.07232430838
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	605 277.0244484 787.013214111 3.07187605017
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	606 281.0193634 258.13458252 1.00755289434
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	607 307.0350134 2006.81152344 7.8330022235
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	608
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	609 RECORD_TITLE: 12_35: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_35: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_35: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	610 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	611 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	612 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	613 CH$FORMULA: C7H22N3O3P4S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	614 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	615 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	616 PK$NUM_PEAK: 51
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	617 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	618 71.0127564 207.915283203 0.216961029292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	619 76.0215474 379.493642171 0.396004228004
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	620 86.0964254 371.63130188 0.387799821787
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	621 105.0004784 396.980895996 0.414252297751
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	622 109.0760244 364.92791748 0.38080479402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	623 110.0712734 717.586954752 0.748806927086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	624 122.0270274 4137.30795628 4.31730933322
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	625 123.0264544 532.023727417 0.555170421962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	626 125.9977524 231.322723389 0.241386854261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	627 130.0498704 971.771247862 1.01404998673
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	628 136.0760024 235.365745544 0.245605775711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	629 139.0326024 289.75042216 0.302356560139
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	630 140.0134024 548.998168945 0.572883368547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	631 147.9821024 247.580780029 0.258352248283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	632 149.9977524 1465.71541341 1.52948412374
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	633 156.0767534 1264.3899231 1.3193995887
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	634 165.9926674 587.422119141 0.612979025083
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	635 168.0083174 682.549377441 0.712244973966
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	636 174.9930014 8288.38403321 8.64898579512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	637 176.0008264 234.601882935 0.24480867982
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	638 177.0086514 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	639 177.9989684 624.539642334 0.651711416048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	640 179.0023814 422.887283325 0.441285791266
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	641 184.0032324 274.209452311 0.286139451119
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	642 185.0380824 330.458770752 0.344836002127
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	643 193.0035664 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	644 194.0004704 438.198239645 0.457262879585
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	645 194.0065214 1652.79308065 1.72470095733
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	646 195.0192164 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	647 195.0255174 1516.69664001 1.58268338465
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	648 196.0288524 1119.2911377 1.16798800728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	649 199.0711104 412.669647217 0.43062361765
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	650 200.0746014 424.174110412 0.442628604191
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	651 211.0141314 18398.1219075 19.1985668615
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	652 212.0170864 248.35995992 0.259165327863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	653 221.9948494 932.389709473 0.972955080319
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	654 222.0014364 4704.14200846 4.90880456871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	655 223.0202764 6413.97005208 6.69302190252
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	656 224.0170864 523.004806519 0.545759115919
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	657 224.0197034 1011.77780151 1.05579710086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	658 229.0243164 266.182261149 0.277763021883
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	659 233.0395124 530.847488403 0.553943008453
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	660 233.0957534 426.534858704 0.445092061283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	661 239.0086664 25619.9534506 26.734597791
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	662 240.0120014 360.467781067 0.37615061097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	663 241.0308414 449.311477661 0.468859619958
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	664 263.0088224 671.352722168 0.700561187112
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	665 264.0166474 274.728988647 0.286681590862
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	666 277.0244724 787.013214111 0.821253706651
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	667 281.0193874 258.13458252 0.269365213834
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	668 307.0350374 2006.81152344 2.09412163941
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	669
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	670 RECORD_TITLE: 12_36: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_36: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_36: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	671 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	672 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	673 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	674 CH$FORMULA: C8H16N7OP2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	675 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	676 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	677 PK$NUM_PEAK: 37
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	678 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	679 76.0215474 379.493642171 0.396004228004
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	680 86.0964254 371.63130188 0.387799821787
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	681 109.0760244 364.92791748 0.38080479402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	682 110.0712734 717.586954752 0.748806927086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	683 123.0264544 532.023727417 0.555170421962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	684 123.0304494 2251.09712728 2.34903534866
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	685 125.9977524 231.322723389 0.241386854261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	686 136.0758464 235.365745544 0.245605775711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	687 137.045735733 310.089518229 0.323580546899
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	688 139.0326024 289.75042216 0.302356560139
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	689 140.0134024 548.998168945 0.572883368547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	690 147.9821024 247.580780029 0.258352248283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	691 149.9977524 1465.71541341 1.52948412374
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	692 174.9929239 8288.38403321 8.64898579512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	693 176.0007489 234.601882935 0.24480867982
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	694 177.0085739 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	695 179.0024434 422.887283325 0.441285791266
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	696 179.9947104 230.910499573 0.240956695871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	697 186.0413484 311.495994568 0.325048214641
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	698 193.0034114 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	699 194.0005324 438.198239645 0.457262879585
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	700 194.0065214 1652.79308065 1.72470095733
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	701 195.0190614 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	702 196.0252314 337.682826996 0.352374354548
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	703 196.0289144 1119.2911377 1.16798800728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	704 197.0218234 367.898071289 0.383904169966
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	705 200.0746634 424.174110412 0.442628604191
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	706 212.0170084 248.35995992 0.259165327863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	707 222.0014364 4704.14200846 4.90880456871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	708 223.0126334 272.505996704 0.284361883467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	709 223.0203384 6413.97005208 6.69302190252
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	710 224.0170864 523.004806519 0.545759115919
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	711 224.0201464 1011.77780151 1.05579710086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	712 231.0433374 1878.90701294 1.96065240222
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	713 233.0953724 426.534858704 0.445092061283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	714 240.0120634 360.467781067 0.37615061097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	715 241.0309034 449.311477661 0.468859619958
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	716
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	717 RECORD_TITLE: 12_37: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_37: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_37: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	718 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	719 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	720 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	721 CH$FORMULA: C9H22O6P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	722 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	723 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	724 PK$NUM_PEAK: 34
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	725 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	726 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	727 105.0004784 396.980895996 0.181252204589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	728 110.0793604 240.905975342 0.109992041354
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	729 123.0262984 532.023727417 0.242909607138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	730 156.0765984 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	731 174.9928464 8288.38403321 3.78428255276
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	732 176.0006714 234.601882935 0.10711374001
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	733 177.0084964 907.049053192 0.414137411194
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	734 179.0021474 529.438934326 0.241729450988
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	735 179.9947174 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	736 186.0416674 311.495994568 0.142221795319
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	737 193.0034114 95830.7046577 43.7540613709
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	738 194.0065904 1652.79308065 0.754626715337
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	739 195.0190614 1151.08917236 0.525560429413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	740 197.0218234 367.898071289 0.167973666133
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	741 200.0746704 424.174110412 0.193667991123
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	742 211.0139764 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	743 212.0171554 248.35995992 0.113395356606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	744 220.9983264 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	745 222.0015054 4704.14200846 2.14780136357
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	746 224.0171554 523.004806519 0.238791778517
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	747 229.0245414 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	748 233.0395814 530.847488403 0.242372563879
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	749 235.0139764 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	750 239.0088914 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	751 240.0120704 360.467781067 0.164581169171
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	752 247.0139764 2169.64108785 0.990607443093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	753 249.0296264 1576.70782471 0.719887964644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	754 259.0139764 527.621429443 0.240899620711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	755 263.0088914 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	756 264.0167164 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	757 277.0245414 787.013214111 0.359331850819
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	758 281.0194564 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	759 307.0351064 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	760
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	761 RECORD_TITLE: 12_38: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_38: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_38: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	762 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	763 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	764 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	765 CH$FORMULA: C10H16N4O4S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	766 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	767 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	768 PK$NUM_PEAK: 52
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	769 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	770 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	771 76.0215474 379.493642171 0.173267932953
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	772 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	773 105.0004784 396.980895996 0.181252204589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	774 109.0760244 364.92791748 0.166617563279
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	775 110.0712734 717.586954752 0.327633442427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	776 122.0270274 4137.30795628 1.88899817523
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	777 123.0262984 532.023727417 0.242909607138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	778 124.0227074 796.784576416 0.363793226612
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	779 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	780 136.0756904 235.365745544 0.107462501835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	781 137.0457874 310.089518229 0.141579631075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	782 139.0324464 289.75042216 0.132293274882
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	783 140.0130904 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	784 156.0767534 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	785 168.0080054 682.549377441 0.311636103021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	786 177.9990994 624.539642334 0.285150212939
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	787 179.0025559 422.887283325 0.193080455932
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	788 179.9947794 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	789 184.0030299 274.209452311 0.125197631049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	790 185.0379264 330.458770752 0.150879756
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	791 194.0000654 438.198239645 0.20007108096
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	792 194.0065904 1652.79308065 0.754626715337
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	793 195.0078904 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	794 195.0256484 1516.69664001 0.69248825943
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	795 196.0249194 337.682826996 0.154178091344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	796 199.0713344 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	797 211.0140384 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	798 212.0171554 248.35995992 0.113395356606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	799 220.9983884 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	800 221.9949804 932.389709473 0.425707362955
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	801 222.0015054 4704.14200846 2.14780136357
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	802 223.0127024 272.505996704 0.124419873008
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	803 223.0205634 6413.97005208 2.9284689108
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	804 224.0171554 523.004806519 0.238791778517
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	805 224.0198344 1011.77780151 0.461954111463
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	806 225.0157764 2299.60510254 1.04994597655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	807 229.0246034 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	808 231.0434064 1878.90701294 0.85786505534
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	809 232.0408674 240.709289551 0.109902239216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	810 233.0954414 426.534858704 0.194745853651
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	811 235.0140384 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	812 239.0089534 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	813 241.0311284 449.311477661 0.20514512586
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	814 247.0140384 2169.64108785 0.990607443093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	815 249.0296884 1576.70782471 0.719887964644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	816 259.0140384 527.621429443 0.240899620711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	817 263.0089534 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	818 264.0167784 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	819 277.0246034 787.013214111 0.359331850819
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	820 281.0195184 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	821 307.0351684 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	822
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	823 RECORD_TITLE: 12_39: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_39: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	824 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	825 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	826 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	827 CH$FORMULA: H138N5O7P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	828 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	829 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	830 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	831 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	832 123.0304494 2251.09712728 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	833 124.0227074 796.784576416 35.3953886201
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	834 169.0584024 596.368469238 26.4923473097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	835 232.0408834 240.709289551 10.6929766217
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	836 235.0137424 866.191558837 38.4786399636
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	837
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	838 RECORD_TITLE: 8_4: FTMS + p NSI d Full ms2 215.14@hcd20.00 [50.00-230.00]<#>8_4: FTMS + p NSI d Full ms2 215.14@hcd40.00 [50.00-230.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	839 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	840 MS$FOCUSED_ION: PRECURSOR_M/Z 215.139022827
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	841 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	842 CH$FORMULA: C6H21N3O3P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	843 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	844 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	845 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	846 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	847 98.0964254 645.535736084 0.230217554427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	848 111.0440564 615.450286865 0.21948817392
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	849 116.0706054 280402.481771 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	850 129.1022394 527.823242188 0.188237721312
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	851 130.0862554 807.947723389 0.288138577907
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	852 147.1128044 843.375335693 0.300773135233
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	853 169.1338514 442.978881836 0.15797965804
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	854
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	855 RECORD_TITLE: 8_2: FTMS + p NSI d Full ms2 215.14@hcd20.00 [50.00-230.00]<#>8_2: FTMS + p NSI d Full ms2 215.14@hcd40.00 [50.00-230.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	856 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	857 MS$FOCUSED_ION: PRECURSOR_M/Z 215.139022827
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	858 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	859 CH$FORMULA: C2H32O2P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	860 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	861 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	862 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	863 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	864 169.1336964 844.100585938 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	865
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	866 RECORD_TITLE: 8_1: FTMS + p NSI d Full ms2 215.14@hcd20.00 [50.00-230.00]<#>8_1: FTMS + p NSI d Full ms2 215.14@hcd40.00 [50.00-230.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	867 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	868 MS$FOCUSED_ION: PRECURSOR_M/Z 215.139022827
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	869 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	870 CH$FORMULA: C10H18N2O3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	871 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	872 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	873 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	874 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	875 98.0964254 645.535736084 0.230217554427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	876 111.0440564 615.450286865 0.21948817392
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	877 116.0706054 280402.481771 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	878 129.1022394 527.823242188 0.188237721312
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	879 130.0862554 807.947723389 0.288138577907
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	880 147.1128044 843.375335693 0.300773135233
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	881 152.1069904 2030.26434326 0.724053628356
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	882 159.1128044 1122.55491638 0.400337011747
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	883 169.1335394 844.100585938 0.301031781391
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	884 193.0733454 470.239852905 0.16770174427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	885
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	886 RECORD_TITLE: 4_14: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_14: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	887 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	888 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	890 CH$FORMULA: H29O7PS3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	891 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	892 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	893 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	894 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	895 110.0347334 933.602274577 16.3948944518
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	896 235.0831054 5694.4695638 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	897
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	898 RECORD_TITLE: 4_10: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_10: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_10: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	899 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	900 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	901 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	902 CH$FORMULA: C2H26N2O4P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	903 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	904 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	905 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	906 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	907 110.0347334 933.602274577 2.41149810253
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	908 137.0456324 5419.28781467 13.9980403197
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	909 138.0660334 7880.52775066 20.3554321097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	910 156.0765984 38714.6178386 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	911 161.0603304 1565.04423014 4.0425149918
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	912 175.1187974 727.628845215 1.87946797835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	913 235.0827244 5694.4695638 14.7088357879
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	914
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	915 RECORD_TITLE: 4_11: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_11: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_11: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	916 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	917 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	918 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	919 CH$FORMULA: C3H20N6O2S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	920 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	921 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	922 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	923 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	924 128.9860924 992.243835447 17.4246929293
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	925 156.9810074 1184.73291016 20.8049739644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	926 161.0603924 1565.04423014 27.483582318
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	927 174.9915724 1486.68695068 26.1075581145
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	928 235.0827864 5694.4695638 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	929
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	930 RECORD_TITLE: 4_12: FTMS + p NSI d Full ms2 269.16@hcd20.00 [50.00-280.00]<#>4_12: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]<#>4_12: FTMS + p NSI d Full ms2 269.16@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	931 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	932 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	933 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	934 CH$FORMULA: C6H15N5O5P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	935 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	936 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	937 PK$NUM_PEAK: 17
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	938 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	939 83.0603744 1864.35213216 0.941755945593
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	940 86.0964254 4810.04223633 2.42973727789
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	941 93.0447244 1250.13537598 0.631491445643
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	942 105.0447244 1015.75085449 0.513094811841
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	943 110.0236554 2448.12654623 1.23664284804
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	944 110.0348884 933.602274577 0.471598405545
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	945 110.0712734 197965.528212 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	946 111.0552894 824.668609619 0.416571822917
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	947 121.0396394 1162.95054626 0.587451035929
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	948 137.0457874 5419.28781467 2.73749064477
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	949 138.0661884 7880.52775066 3.98075757019
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	950 150.0524324 919.167175293 0.464306681873
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	951 156.0769094 38714.6178386 19.5562420328
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	952 161.0600184 1565.04423014 0.790564016006
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	953 166.0614154 2427.85441081 1.22640261299
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	954 175.1189524 727.628845215 0.367553306774
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	955 235.0828794 5694.4695638 2.87649552689
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	956
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	957 RECORD_TITLE: 4_13: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	958 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	959 MS$FOCUSED_ION: PRECURSOR_M/Z 269.08807373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	960 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	961 CH$FORMULA: CH146NO2PS
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	962 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	963 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	964 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	965 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	966 235.0829854 5694.4695638 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	967
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	968 RECORD_TITLE: 9_1: FTMS + p NSI d Full ms2 138.04@hcd40.00 [50.00-150.00]<#>9_1: FTMS + p NSI d Full ms2 138.04@hcd80.00 [50.00-150.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	969 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	970 MS$FOCUSED_ION: PRECURSOR_M/Z 138.049194336
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	971 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	972 CH$FORMULA: H13N2O2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	973 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	974 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	975 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	976 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	977 120.0385584 26510.1155192 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	978 121.0225744 1131.21687826 4.26711410382
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	979
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	980 RECORD_TITLE: 12_45: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_45: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	981 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	982 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	983 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	984 CH$FORMULA: C2H31O5P7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	985 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	986 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	987 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	988 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	989 177.9989684 624.539642334 13.276377312
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	990 222.0016864 4704.14200846 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	991 224.0173364 523.004806519 11.1179638195
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	992 233.0960034 356.621536255 7.58101127928
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	993 240.0122514 360.467781067 7.66277421937
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	994 259.0141574 527.621429443 11.2161033509
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	995 277.0247224 787.013214111 16.7302180226
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	996 307.0352874 2006.81152344 42.6605217238
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	997
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	998 RECORD_TITLE: 12_47: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_47: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_47: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	999 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1000 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1001 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1002 CH$FORMULA: C2H30N2O3P2S5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1003 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1004 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1005 PK$NUM_PEAK: 19
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1006 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1007 76.0215474 379.493642171 1.48124251242
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1008 110.0793604 240.905975342 0.940306061863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1009 137.0456324 310.089518229 1.2103438003
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1010 156.0765984 1264.3899231 4.93517650428
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1011 177.9994114 624.539642334 2.43770795111
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1012 186.0412624 311.495994568 1.2158335696
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1013 194.0069024 1652.79308065 6.45119470588
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1014 196.02888915 1119.2911377 4.36882580547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1015 199.0712889 412.669647217 1.61073535131
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1016 222.0017244 4704.14200846 18.3612433861
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1017 224.0173744 523.004806519 2.04139639648
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1018 229.0244484 266.182261149 1.03896465566
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1019 231.0435634 1878.90701294 7.33376435116
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1020 232.0402174 240.709289551 0.939538356366
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1021 233.0955984 426.534858704 1.66485415177
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1022 239.0087984 25619.9534506 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1023 240.0122894 360.467781067 1.40698062455
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1024 277.0247604 787.013214111 3.07187605017
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1025 307.0353254 2006.81152344 7.8330022235
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1026
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1027 RECORD_TITLE: 12_46: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_46: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_46: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1028 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1029 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1030 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1031 CH$FORMULA: C6H142N2OP3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1032 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1033 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1034 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1035 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1036 86.0964254 371.63130188 25.3549426089
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1037 109.0760244 364.92791748 24.8975970466
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1038 125.9977524 231.322723389 15.7822399405
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1039 136.0760024 235.365745544 16.0580794464
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1040 140.0134024 548.998168945 37.4559866071
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1041 147.9821024 247.580780029 16.8914632243
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1042 149.9977524 1465.71541341 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1043 200.0747064 424.174110412 28.939731856
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1044 233.0960144 356.621536255 24.3308853132
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1045 240.0122624 360.467781067 24.5932994747
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1046
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1047 RECORD_TITLE: 12_41: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_41: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_41: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1048 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1049 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1050 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1051 CH$FORMULA: H30N5P4S4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1052 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1053 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1054 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1055 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1056 186.0411934 311.495994568 1.92621770241
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1057 194.0068334 1652.79308065 10.2204822723
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1058 211.0143504 16171.3805339 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1059 212.0169314 248.35995992 1.53579936728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1060 241.0309044 449.311477661 2.77843611879
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1061
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1062 RECORD_TITLE: 12_40: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_40: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_40: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1063 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1064 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1065 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1066 CH$FORMULA: C12H5N10O2P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1067 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1068 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1069 PK$NUM_PEAK: 22
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1070 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1071 71.0127564 207.915283203 0.216961029292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1072 123.0304494 2251.09712728 2.34903534866
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1073 125.9977524 231.322723389 0.241386854261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1074 137.0457874 310.089518229 0.323580546899
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1075 140.0132464 548.998168945 0.572883368547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1076 147.9821024 247.580780029 0.258352248283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1077 149.9977524 1465.71541341 1.52948412374
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1078 165.9926674 587.422119141 0.612979025083
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1079 168.0081614 682.549377441 0.712244973966
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1080 169.0580834 596.368469238 0.622314602995
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1081 174.9930014 8288.38403321 8.64898579512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1082 176.0008264 234.601882935 0.24480867982
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1083 177.0084954 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1084 186.0410364 311.495994568 0.325048214641
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1085 193.0034104 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1086 195.0190604 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1087 196.0253864 337.682826996 0.352374354548
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1088 223.0126324 272.505996704 0.284361883467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1089 224.0203014 1011.77780151 1.05579710086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1090 225.0158624 2299.60510254 2.39965375477
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1091 281.0196044 258.13458252 0.269365213834
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1092 307.0352544 2006.81152344 2.09412163941
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1094 RECORD_TITLE: 12_43: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1095 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1096 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1097 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1098 CH$FORMULA: C5H147OS4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1099 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1100 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1101 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1102 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1103 110.0793604 240.905975342 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1104
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1105 RECORD_TITLE: 12_42: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_42: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_42: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1106 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1107 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1108 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1109 CH$FORMULA: C13H11N3O7P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1110 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1111 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1112 PK$NUM_PEAK: 39
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1113 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1114 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1115 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1116 109.0760244 364.92791748 0.166617563279
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1117 110.0712734 717.586954752 0.327633442427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1118 125.9977524 231.322723389 0.105616552355
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1119 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1120 136.0756904 235.365745544 0.107462501835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1121 140.0132464 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1122 147.9821024 247.580780029 0.113039601267
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1123 149.9977524 1465.71541341 0.669211422161
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1124 156.0767534 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1125 165.9926674 587.422119141 0.268203218826
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1126 168.0081614 682.549377441 0.311636103021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1127 169.0580904 596.368469238 0.272287913315
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1128 174.9930014 8288.38403321 3.78428255276
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1129 176.0008264 234.601882935 0.10711374001
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1130 177.0084954 907.049053192 0.414137411194
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1131 184.0030764 274.209452311 0.125197631049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1132 193.0034104 95830.7046577 43.7540613709
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1133 194.0001584 438.198239645 0.20007108096
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1134 195.0076714 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1135 195.0190604 1151.08917236 0.525560429413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1136 199.0713344 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1137 211.0139754 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1138 220.9983254 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1139 221.9949954 932.389709473 0.425707362955
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1140 224.0232994 359.481826782 0.164131005474
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1141 225.0158694 2299.60510254 1.04994597655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1142 229.0245404 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1143 235.0139754 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1144 239.0088904 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1145 247.0141314 2169.64108785 0.990607443093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1146 249.0297814 1576.70782471 0.719887964644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1147 259.0141314 527.621429443 0.240899620711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1148 263.0090464 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1149 264.0168714 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1150 277.0246964 787.013214111 0.359331850819
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1151 281.0196114 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1152 307.0352614 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1153
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1154 RECORD_TITLE: 12_49: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_49: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1155 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1156 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1157 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1158 CH$FORMULA: C19H15OP3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1159 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1160 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1161 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1162 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1163 200.0749394 424.174110412 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1164 240.0123394 360.467781067 84.981089656
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1165
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1166 RECORD_TITLE: 12_48: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_48: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_48: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1167 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1168 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1169 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1170 CH$FORMULA: C3H25N4O3P5S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1171 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1172 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1173 PK$NUM_PEAK: 32
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1174 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1175 71.0127564 207.915283203 0.811536537739
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1176 76.0215474 379.493642171 1.48124251242
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1177 105.0004784 396.980895996 1.54949889648
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1178 122.0270274 4137.30795628 16.1487723398
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1179 123.0266104 532.023727417 2.07659911812
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1180 139.0327584 289.75042216 1.13095608358
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1181 156.0770654 1264.3899231 4.93517650428
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1182 177.9989684 624.539642334 2.43770795111
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1183 179.0024594 422.887283325 1.65061690741
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1184 185.0382384 330.458770752 1.28984922393
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1185 194.0068334 1652.79308065 6.45119470588
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1186 195.0255174 1516.69664001 5.91998202863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1187 196.0290084 1119.2911377 4.36882580547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1188 199.0711104 412.669647217 1.61073535131
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1189 200.0746014 424.174110412 1.65563966083
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1190 212.0173984 248.35995992 0.969400511985
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1191 221.9948494 932.389709473 3.63931070863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1192 222.0017174 4704.14200846 18.3612433861
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1193 223.0204324 6413.97005208 25.0350573995
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1194 224.0173674 523.004806519 2.04139639648
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1195 224.0200154 1011.77780151 3.94917892206
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1196 224.0233874 3425.1203893 13.3689563329
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1197 229.0244724 266.182261149 1.03896465566
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1198 232.0402414 240.709289551 0.939538356366
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1199 239.0088224 25619.9534506 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1200 240.0123134 360.467781067 1.40698062455
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1201 241.0309974 449.311477661 1.75375602664
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1202 263.0091344 671.352722168 2.62042912554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1203 264.0169594 274.728988647 1.07232430838
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1204 277.0247844 787.013214111 3.07187605017
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1205 281.0196994 258.13458252 1.00755289434
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1206 307.0353494 2006.81152344 7.8330022235
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1207
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1208 RECORD_TITLE: 5_22: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_22: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_22: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1209 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1210 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1211 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1212 CH$FORMULA: C7H22N2O2P4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1213 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1214 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1215 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1216 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1217 70.0651254 1239.52301025 20.4448813698
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1218 83.0603744 603.151855469 9.94847859298
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1219 86.0964254 404.994552612 6.68004185082
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1220 93.0447244 458.628860474 7.56469429577
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1221 95.0603744 801.591166178 13.2215668156
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1222 160.0313754 6062.75472005 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1223 195.0364384 1140.4095459 18.810088789
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1224
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1225 RECORD_TITLE: 12_26: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_26: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_26: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1226 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1227 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1228 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1229 CH$FORMULA: CH18N6O9P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1230 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1231 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1232 PK$NUM_PEAK: 15
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1233 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1234 123.0304494 2251.09712728 1.02779836808
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1235 124.0227074 796.784576416 0.363793226612
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1236 137.0460994 320.305679321 0.146244091604
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1237 169.0584024 596.368469238 0.272287913315
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1238 179.9947174 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1239 186.0416674 311.495994568 0.142221795319
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1240 195.0073334 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1241 197.0212664 464.43107605 0.212048381327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1242 220.9978314 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1243 224.0195894 1011.77780151 0.461954111463
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1244 232.0406224 240.709289551 0.109902239216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1245 233.0393984 530.847488403 0.242372563879
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1246 235.0134814 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1247 239.0083964 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1248 307.0349234 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1249
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1250 RECORD_TITLE: 12_24: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_24: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_24: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1251 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1252 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1253 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1254 CH$FORMULA: C3H33O2P5S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1255 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1256 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1257 PK$NUM_PEAK: 17
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1258 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1259 71.0127564 207.915283203 0.216961029292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1260 105.0004784 396.980895996 0.414252297751
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1261 110.0793604 240.905975342 0.251387043644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1262 156.0765984 1264.3899231 1.3193995887
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1263 174.9928464 8288.38403321 8.64898579512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1264 176.0006714 234.601882935 0.24480867982
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1265 177.0084964 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1266 177.9989684 624.539642334 0.651711416048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1267 193.0034114 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1268 195.0190614 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1269 211.0139764 18398.1219075 19.1985668615
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1270 212.0169314 248.35995992 0.259165327863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1271 222.0012814 4704.14200846 4.90880456871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1272 233.0955984 426.534858704 0.445092061283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1273 240.0118464 360.467781067 0.37615061097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1274 281.0192324 258.13458252 0.269365213834
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1275 307.0348824 2006.81152344 2.09412163941
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1276
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1277 RECORD_TITLE: 12_22: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_22: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_22: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1278 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1279 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1280 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1281 CH$FORMULA: H24N2O11P4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1282 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1283 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1284 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1285 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1286 169.0584024 596.368469238 68.8494898333
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1287 185.0377504 330.458770752 38.1507724684
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1288 235.0134194 866.191558837 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1289
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1290 RECORD_TITLE: 5_17: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_17: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_17: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1291 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1292 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1293 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1294 CH$FORMULA: C12H13N5PS
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1295 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1296 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1297 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1298 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1299 70.0651254 1239.52301025 18.3822729855
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1300 83.0603744 603.151855469 8.94481342196
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1301 86.0964254 404.994552612 6.00611716134
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1302 93.0447244 458.628860474 6.80152029654
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1303 95.0603744 801.591166178 11.8876918924
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1304 110.0712734 2591.87412516 38.4378001205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1305 122.0712734 901.27532959 13.3660198371
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1306 160.0310634 6743.0345052 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1307
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1308 RECORD_TITLE: 5_16: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_16: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_16: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1309 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1310 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1311 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1312 CH$FORMULA: C11H19NO2P3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1313 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1314 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1315 PK$NUM_PEAK: 4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1316 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1317 70.0651254 1239.52301025 18.3822729855
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1318 86.0964254 404.994552612 6.00611716134
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1319 160.0310634 6743.0345052 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1320 195.0361264 1140.4095459 16.9124085754
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1321
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1322 RECORD_TITLE: 5_14: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_14: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_14: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1323 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1324 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1325 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1326 CH$FORMULA: C5H15N4O8P
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1327 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1328 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1329 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1330 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1331 70.0651254 1239.52301025 0.183525298898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1332 83.0603744 603.151855469 0.0893034043255
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1333 86.0964254 404.994552612 0.0599639907489
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1334 93.0447244 458.628860474 0.0679051522281
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1335 95.0603744 801.591166178 0.118684572331
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1336 110.0712734 2591.87412516 0.383756065511
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1337 159.0276144 675396.262913 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1338 160.0243624 1577.19441732 0.233521342051
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1339 177.0254474 934.951171875 0.138430018526
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1340 195.0360124 1140.4095459 0.168850437665
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1341
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1342 RECORD_TITLE: 3_7: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_7: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_7: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1343 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1344 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1345 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1346 CH$FORMULA: C6H23NO4PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1347 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1348 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1349 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1350 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1351 70.0651254 813.814819336 2.25365957261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1352 86.0964254 5916.5789388 16.3845071947
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1353 110.0236554 2863.59191895 7.93001207013
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1354 137.0456324 5325.18063693 14.7467753513
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1355 138.0660334 8148.97111005 22.5665671265
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1356 156.0765984 36110.8141277 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1357 161.0600184 1948.28767904 5.39530255993
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1358 166.0609484 1700.64509583 4.70951745872
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1359 171.0636884 3805.06982422 10.5372030959
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1360 209.0793384 3458.37141927 9.57710730931
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1361
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1362 RECORD_TITLE: 5_11: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1363 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1364 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1365 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1366 CH$FORMULA: CH26NO7P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1367 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1368 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1369 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1370 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1371 159.0273034 1074894.97917 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1372 159.1230134 833.754302979 0.0775661175404
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1373
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1374 RECORD_TITLE: 5_10: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1375 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1376 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1377 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1378 CH$FORMULA: H20N8O2P2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1379 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1380 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1381 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1382 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1383 159.1230064 833.754302979 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1384
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1385 RECORD_TITLE: 6_11: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_11: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_11: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1386 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1387 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1388 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1389 CH$FORMULA: C16H10N4S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1390 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1391 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1392 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1393 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1394 70.0651254 1306.6254069 20.3878242079
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1395 84.0807754 448.410766602 6.99674124974
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1396 95.0603744 849.053141276 13.2481322467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1397 110.0712734 2479.54288737 38.6893475641
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1398 122.0712734 863.803812663 13.4782931586
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1399 159.0262984 881.635823568 13.7565335033
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1400 160.0307514 6408.85164388 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1401
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1402 RECORD_TITLE: 5_18: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_18: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_18: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1403 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1404 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1405 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1406 CH$FORMULA: CH18N5O8P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1407 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1408 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1409 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1410 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1411 159.0277704 675396.262913 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1412 160.0243624 1577.19441732 0.233521342051
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1414 RECORD_TITLE: 12_56: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_56: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_56: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1415 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1416 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1417 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1418 CH$FORMULA: C9H14N4O7P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1419 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1420 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1421 PK$NUM_PEAK: 45
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1422 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1423 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1424 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1425 109.0760244 364.92791748 0.166617563279
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1426 110.0712734 717.586954752 0.327633442427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1427 124.0227074 796.784576416 0.363793226612
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1428 125.9977524 231.322723389 0.105616552355
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1429 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1430 136.0758464 235.365745544 0.107462501835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1431 137.0457874 310.089518229 0.141579631075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1432 140.0132464 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1433 147.9821024 247.580780029 0.113039601267
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1434 149.9977524 1465.71541341 0.669211422161
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1435 156.0769094 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1436 165.9926674 587.422119141 0.268203218826
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1437 168.0083174 682.549377441 0.311636103021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1438 169.0582464 596.368469238 0.272287913315
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1439 174.9930014 8288.38403321 3.78428255276
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1440 176.0008264 234.601882935 0.10711374001
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1441 177.0086514 907.049053192 0.414137411194
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1442 179.0021474 529.438934326 0.241729450988
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1443 179.9947174 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1444 184.0032324 274.209452311 0.125197631049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1445 193.0035664 95830.7046577 43.7540613709
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1446 194.0003144 438.198239645 0.20007108096
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1447 195.0192164 1151.08917236 0.525560429413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1448 196.0286964 1119.2911377 0.511042189512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1449 197.0212664 464.43107605 0.212048381327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1450 199.0714904 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1451 200.0751374 336.69682312 0.153727905005
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1452 211.0141314 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1453 212.0176224 281.387751261 0.128475074682
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1454 220.9984814 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1455 221.9952294 932.389709473 0.425707362955
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1456 222.0019724 6208.58984375 2.83469710487
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1457 223.0131074 272.505996704 0.124419873008
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1458 224.0176224 523.004806519 0.238791778517
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1459 224.0195894 1011.77780151 0.461954111463
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1460 224.0236114 3425.1203893 1.56382996715
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1461 225.0160254 2299.60510254 1.04994597655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1462 229.0246964 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1463 235.0141314 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1464 239.0090464 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1465 240.0125374 257.438812256 0.117540548522
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1466 264.0171834 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1467 307.0355734 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1468
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1469 RECORD_TITLE: 12_57: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_57: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_57: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1470 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1471 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1472 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1473 CH$FORMULA: CH150NOPS4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1474 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1475 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1476 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1477 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1478 110.0793604 240.905975342 77.6891707652
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1479 137.0456324 310.089518229 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1480
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1481 RECORD_TITLE: 12_54: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_54: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1482 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1483 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1484 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1485 CH$FORMULA: C4H16O18
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1486 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1487 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1488 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1489 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1490 71.0127564 207.915283203 10.3604788379
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1491 263.0092514 671.352722168 33.4537007749
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1492 264.0170764 274.728988647 13.6898251499
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1493 281.0198164 258.13458252 12.8629210818
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1494 307.0354664 2006.81152344 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1495
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1496 RECORD_TITLE: 12_55: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_55: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_55: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1497 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1498 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1499 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1500 CH$FORMULA: C6H19N5O4PS3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1501 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1502 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1503 PK$NUM_PEAK: 58
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1504 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1505 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1506 76.0215474 379.493642171 0.173267932953
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1507 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1508 105.0004784 396.980895996 0.181252204589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1509 109.0760244 364.92791748 0.166617563279
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1510 110.0712734 717.586954752 0.327633442427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1511 110.0793604 240.905975342 0.109992041354
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1512 122.0270274 4137.30795628 1.88899817523
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1513 123.0266104 532.023727417 0.242909607138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1514 123.0304494 2251.09712728 1.02779836808
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1515 124.0227074 796.784576416 0.363793226612
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1516 125.9977524 231.322723389 0.105616552355
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1517 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1518 136.0760024 235.365745544 0.107462501835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1519 137.045735733 310.089518229 0.141579631075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1520 139.0326024 289.75042216 0.132293274882
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1521 140.0134024 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1522 147.9821024 247.580780029 0.113039601267
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1523 149.9977524 1465.71541341 0.669211422161
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1524 156.0769094 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1525 165.9926674 587.422119141 0.268203218826
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1526 168.0083174 682.549377441 0.311636103021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1527 177.9992554 624.539642334 0.285150212939
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1528 179.00253865 422.887283325 0.193080455932
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1529 179.9947794 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1530 184.0031859 274.209452311 0.125197631049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1531 185.0382384 330.458770752 0.150879756
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1532 186.0412624 311.495994568 0.142221795319
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1533 194.0002214 438.198239645 0.20007108096
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1534 194.0067464 1652.79308065 0.754626715337
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1535 195.0078904 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1536 195.0258044 1516.69664001 0.69248825943
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1537 196.0252314 337.682826996 0.154178091344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1538 196.02871965 1119.2911377 0.511042189512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1539 197.02145215 464.43107605 0.212048381327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1540 199.0715999 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1541 211.0141164 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1542 212.0173114 248.35995992 0.113395356606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1543 220.9984404 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1544 221.9951364 932.389709473 0.425707362955
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1545 222.0018174 4704.14200846 2.14780136357
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1546 223.0128584 272.505996704 0.124419873008
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1547 223.0207194 6413.97005208 2.9284689108
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1548 224.0174674 523.004806519 0.238791778517
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1549 224.0201464 1011.77780151 0.461954111463
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1550 224.0235184 3425.1203893 1.56382996715
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1551 225.0157764 2299.60510254 1.04994597655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1552 229.0246034 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1553 231.0437184 1878.90701294 0.85786505534
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1554 232.0463614 2737.69018555 1.24996539283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1555 233.0957534 426.534858704 0.194745853651
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1556 235.0140384 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1557 239.0091094 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1558 241.0312844 449.311477661 0.20514512586
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1559 263.0092654 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1560 264.0170904 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1561 281.0198304 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1562 307.0354804 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1563
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1564 RECORD_TITLE: 12_52: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_52: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_52: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1565 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1566 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1567 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1568 CH$FORMULA: C5H25NO6P3S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1569 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1570 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1571 PK$NUM_PEAK: 40
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1572 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1573 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1574 76.0215474 379.493642171 0.173267932953
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1575 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1576 105.0004784 396.980895996 0.181252204589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1577 110.0793604 240.905975342 0.109992041354
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1578 122.0270274 4137.30795628 1.88899817523
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1579 123.0266104 532.023727417 0.242909607138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1580 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1581 137.0456324 310.089518229 0.141579631075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1582 156.0765984 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1583 169.0580904 596.368469238 0.272287913315
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1584 174.9928464 8288.38403321 3.78428255276
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1585 176.0006714 234.601882935 0.10711374001
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1586 177.0084964 907.049053192 0.414137411194
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1587 177.9990994 624.539642334 0.285150212939
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1588 179.0023814 422.887283325 0.193080455932
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1589 179.9947174 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1590 186.0416674 311.495994568 0.142221795319
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1591 193.0034114 95830.7046577 43.7540613709
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1592 194.0069024 1652.79308065 0.754626715337
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1593 195.0190614 1151.08917236 0.525560429413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1594 196.0286964 1119.2911377 0.511042189512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1595 197.0212664 464.43107605 0.212048381327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1596 199.0714914 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1597 200.0746704 424.174110412 0.193667991123
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1598 211.0139764 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1599 212.0174674 248.35995992 0.113395356606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1600 220.9984824 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1601 222.0018174 4704.14200846 2.14780136357
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1602 224.0174674 523.004806519 0.238791778517
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1603 229.0245414 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1604 232.0403104 240.709289551 0.109902239216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1605 235.0140544 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1606 239.0090474 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1607 240.0123824 360.467781067 0.164581169171
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1608 247.0142884 3453.76041667 1.57690633468
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1609 263.0092034 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1610 264.0170284 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1611 281.0197684 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1612 307.0354184 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1613
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1614 RECORD_TITLE: 12_53: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_53: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_53: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1615 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1616 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1617 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1618 CH$FORMULA: C3H10N7O13
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1619 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1620 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1621 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1622 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1623 71.0127564 207.915283203 6.07030584538
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1624 124.0227074 796.784576416 23.262965556
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1625 185.0377504 330.458770752 9.64809213084
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1626 224.0234974 3425.1203893 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1627 263.0092444 671.352722168 19.6008503603
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1628 264.0170694 274.728988647 8.02100240053
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1629 281.0198094 258.13458252 7.53651122239
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1630 307.0354594 2006.81152344 58.5909776984
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1631
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1632 RECORD_TITLE: 12_50: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_50: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_50: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1633 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1634 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1635 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1636 CH$FORMULA: C3H24N6OS6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1637 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1638 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1639 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1640 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1641 76.0215474 379.493642171 8.06722334249
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1642 110.0793604 240.905975342 5.12114589459
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1643 184.0031394 274.209452311 5.82910660047
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1644 199.0715534 412.669647217 8.77247426787
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1645 222.0017244 4704.14200846 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1646 224.0173744 523.004806519 11.1179638195
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1647 231.0436254 1878.90701294 39.9415453351
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1648 233.0956604 426.534858704 9.06721901541
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1649
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1650 RECORD_TITLE: 12_51: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_51: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_51: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1651 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1652 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1653 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1654 CH$FORMULA: C4H19N8OP3S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1655 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1656 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1657 PK$NUM_PEAK: 31
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1658 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1659 76.0215474 379.493642171 0.396004228004
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1660 110.0793604 240.905975342 0.251387043644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1661 123.0266104 532.023727417 0.555170421962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1662 123.0304494 2251.09712728 2.34903534866
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1663 125.9977524 231.322723389 0.241386854261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1664 136.0760024 235.365745544 0.245605775711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1665 137.045710233 310.089518229 0.323580546899
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1666 139.0327584 289.75042216 0.302356560139
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1667 169.0580834 596.368469238 0.622314602995
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1668 174.9928464 8288.38403321 8.64898579512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1669 176.0006714 234.601882935 0.24480867982
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1670 177.0084964 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1671 179.0025214 422.887283325 0.441285791266
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1672 179.9947104 230.910499573 0.240956695871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1673 186.0413484 311.495994568 0.325048214641
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1674 193.0034114 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1675 194.0066774 1652.79308065 1.72470095733
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1676 195.0190614 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1677 196.0290704 1119.2911377 1.16798800728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1678 197.0212594 464.43107605 0.484637024959
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1679 200.0746634 424.174110412 0.442628604191
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1680 212.0172424 248.35995992 0.259165327863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1681 222.0017484 4704.14200846 4.90880456871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1682 223.0126334 272.505996704 0.284361883467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1683 223.0206504 6413.97005208 6.69302190252
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1684 224.0173984 523.004806519 0.545759115919
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1685 231.0436494 1878.90701294 1.96065240222
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1686 232.0403034 240.709289551 0.251181800667
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1687 233.0956844 426.534858704 0.445092061283
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1688 240.0123754 360.467781067 0.37615061097
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1689 241.0312154 449.311477661 0.468859619958
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1690
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1691 RECORD_TITLE: 12_58: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_58: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1692 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1693 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1694 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1695 CH$FORMULA: C2H145N3OP4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1696 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1697 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1698 PK$NUM_PEAK: 5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1699 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1700 177.9989684 624.539642334 41.1776241772
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1701 195.0255174 1516.69664001 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1702 200.0748624 424.174110412 27.9669710621
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1703 233.0388114 530.847488403 35.0002416039
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1704 240.0125744 257.438812256 16.973652177
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1705
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1706 RECORD_TITLE: 12_59: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_59: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_59: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1707 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1708 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1709 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1710 CH$FORMULA: C10H8N8O5S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1711 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1712 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1713 PK$NUM_PEAK: 36
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1714 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1715 71.0127564 207.915283203 3.34883264051
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1716 76.0215474 379.493642171 6.11239672328
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1717 105.0004784 396.980895996 6.39405897292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1718 109.0760244 364.92791748 5.8777907168
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1719 110.0712734 717.586954752 11.5579700514
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1720 122.0270274 4137.30795628 66.638448672
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1721 123.0262984 532.023727417 8.56915565058
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1722 124.0227074 796.784576416 12.8335837359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1723 130.0498704 971.771247862 15.6520445434
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1724 137.0457874 310.089518229 4.99452413564
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1725 139.0324464 289.75042216 4.66692806985
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1726 140.0130904 548.998168945 8.84255817765
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1727 168.0080054 682.549377441 10.9936297069
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1728 169.0580834 596.368469238 9.60553820186
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1729 179.0022094 529.438934326 8.52752311959
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1730 179.9947794 230.910499573 3.71921008448
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1731 184.0029204 274.209452311 4.41661406554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1732 185.0379264 330.458770752 5.3226059229
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1733 186.0410364 311.495994568 5.01717785209
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1734 194.0005324 438.198239645 7.05793506533
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1735 195.0261154 1982.22833252 31.9271909146
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1736 196.0250614 337.682826996 5.4389617529
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1737 196.0287584 1119.2911377 18.0281056708
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1738 197.0213284 464.43107605 7.48045993918
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1739 212.0176224 281.387751261 4.53223289576
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1740 221.9954474 932.389709473 15.0177372469
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1741 222.0019724 6208.58984375 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1742 223.0128229 272.505996704 4.38917698805
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1743 224.0176224 523.004806519 8.42389044342
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1744 224.0199764 1011.77780151 16.2964187839
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1745 224.0236734 3425.1203893 55.1674450318
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1746 225.0162434 2299.60510254 37.0390887531
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1747 232.0465164 2737.69018555 44.0952012364
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1748 241.0315954 449.311477661 7.23693284576
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1749 247.0131694 885.521759033 14.2628484297
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1750 264.0172454 274.728988647 4.42498209031
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1751
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1752 RECORD_TITLE: 12_1: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_1: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_1: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1753 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1754 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1755 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1756 CH$FORMULA: C9H12N4O9S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1757 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1758 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1759 PK$NUM_PEAK: 33
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1760 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1761 71.0127564 207.915283203 3.34883264051
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1762 76.0215474 379.493642171 6.11239672328
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1763 86.0964254 371.63130188 5.98576023272
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1764 105.0004784 396.980895996 6.39405897292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1765 109.0760244 364.92791748 5.8777907168
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1766 110.0712734 717.586954752 11.5579700514
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1767 122.0270274 4137.30795628 66.638448672
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1768 123.0262984 532.023727417 8.56915565058
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1769 124.0227074 796.784576416 12.8335837359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1770 130.0498704 971.771247862 15.6520445434
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1771 136.0756904 235.365745544 3.7909694708
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1772 137.0457874 310.089518229 4.99452413564
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1773 139.0324464 289.75042216 4.66692806985
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1774 140.0130904 548.998168945 8.84255817765
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1775 156.0767534 1264.3899231 20.3651707541
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1776 169.0580904 596.368469238 9.60553820186
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1777 179.0022094 529.438934326 8.52752311959
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1778 179.9947794 230.910499573 3.71921008448
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1779 185.0379264 330.458770752 5.3226059229
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1780 196.0247434 337.682826996 5.4389617529
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1781 199.0713344 412.669647217 6.64675324997
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1782 200.0751374 336.69682312 5.42308046744
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1783 212.0176224 281.387751261 4.53223289576
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1784 222.0019724 6208.58984375 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1785 223.0131694 272.505996704 4.38917698805
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1786 224.0176224 523.004806519 8.42389044342
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1787 224.0196584 1011.77780151 16.2964187839
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1788 224.9924344 242.34072113 3.90331342912
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1789 231.0434064 1878.90701294 30.2630236531
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1790 240.0125374 257.438812256 4.14649411114
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1791 247.0131694 885.521759033 14.2628484297
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1792 264.0172524 274.728988647 4.42498209031
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1793 277.0237344 787.013214111 12.6761991679
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1794
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1795 RECORD_TITLE: 12_2: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_2: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_2: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1796 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1797 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1798 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1799 CH$FORMULA: C12H21N2PS4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1800 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1801 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1802 PK$NUM_PEAK: 12
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1803 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1804 76.0215474 379.493642171 52.7035991101
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1805 86.0964254 371.63130188 51.6116871919
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1806 109.0760244 364.92791748 50.6807296083
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1807 123.0264544 532.023727417 73.8867852606
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1808 137.0456324 310.089518229 43.064841781
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1809 139.0324464 289.75042216 40.2401737329
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1810 194.0000654 438.198239645 60.8564196777
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1811 195.0078904 319.455037435 44.3655132939
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1812 196.0250754 337.682826996 46.896965753
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1813 196.0286034 720.052612305 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1814 232.0408674 240.709289551 33.429402996
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1815 233.0394884 530.847488403 73.7234306676
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1816
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1817 RECORD_TITLE: 12_3: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_3: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_3: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1818 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1819 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1820 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1821 CH$FORMULA: C2H143N3O3P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1822 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1823 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1824 PK$NUM_PEAK: 11
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1825 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1826 76.0215474 379.493642171 13.8618184108
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1827 139.0327584 289.75042216 10.5837550096
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1828 200.0747319 424.174110412 15.4938682489
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1829 224.0177284 523.004806519 19.103871186
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1830 224.9921594 242.34072113 8.85201409603
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1831 232.0408834 240.709289551 8.79242256198
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1832 232.0469344 2737.69018555 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1833 233.0390019 530.847488403 19.3903419461
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1834 240.0126089 257.438812256 9.40350422467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1835 264.0172894 274.728988647 10.0350649645
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1836 277.0237714 787.013214111 28.7473439568
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1837
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1838 RECORD_TITLE: 12_29: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_29: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_29: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1839 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1840 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1841 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1842 CH$FORMULA: C17H8N2O7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1843 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1844 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1845 PK$NUM_PEAK: 24
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1846 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1847 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1848 109.0760244 364.92791748 0.166617563279
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1849 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1850 140.0130904 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1851 168.0080054 682.549377441 0.311636103021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1852 177.0083394 907.049053192 0.414137411194
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1853 184.0029204 274.209452311 0.125197631049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1854 193.0032544 95830.7046577 43.7540613709
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1855 195.0076714 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1856 195.0189044 1151.08917236 0.525560429413
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1857 211.0138194 18398.1219075 8.40015272692
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1858 220.9981694 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1859 221.9947614 1184.39428711 0.54076676688
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1860 229.0243844 266.182261149 0.12153260306
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1861 235.0138194 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1862 239.0087344 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1863 247.0138194 2169.64108785 0.990607443093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1864 249.0294694 1576.70782471 0.719887964644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1865 259.0138194 527.621429443 0.240899620711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1866 263.0087344 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1867 264.0165594 274.728988647 0.125434839205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1868 277.0243844 787.013214111 0.359331850819
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1869 281.0192994 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1870 307.0349494 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1871
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1872 RECORD_TITLE: 11_1: FTMS + p NSI d Full ms2 119.04@hcd40.00 [50.00-130.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1873 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1874 MS$FOCUSED_ION: PRECURSOR_M/Z 119.035224915
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1875 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1876 CH$FORMULA: C5H2N4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1877 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1878 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1879 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1880 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1881 67.0290744 727.180175781 7.00283148065
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1882 92.0243234 10384.0878906 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1883
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1884 RECORD_TITLE: 3_1: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_1: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_1: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1885 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1886 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1887 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1888 CH$FORMULA: C8H20N3OP2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1889 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1890 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1891 PK$NUM_PEAK: 13
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1892 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1893 70.0651254 813.814819336 0.414224977049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1894 82.0525494 2364.79215495 1.20365954617
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1895 83.0603744 1929.60078939 0.982150759249
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1896 85.0760244 944.649047852 0.480818511618
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1897 86.0964254 5916.5789388 3.01148948987
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1898 93.0447244 1327.61175537 0.675743345822
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1899 95.0603744 4523.99552409 2.30267610962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1900 105.0447244 1210.09474691 0.615928165544
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1901 110.0712734 196466.863281 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1902 120.0807754 1089.25671387 0.554422611364
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1903 121.0396394 1337.42224121 0.680736801551
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1904 136.0756904 951.001139323 0.484051673366
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1905 138.0661884 8148.97111005 4.1477585451
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1906
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1907 RECORD_TITLE: 5_23: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_23: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_23: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1908 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1909 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1910 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1911 CH$FORMULA: C8H16N6P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1912 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1913 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1914 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1915 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1916 70.0651254 1239.52301025 20.4448813698
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1917 83.0603744 603.151855469 9.94847859298
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1918 86.0964254 404.994552612 6.68004185082
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1919 93.0447244 458.628860474 7.56469429577
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1920 95.0603744 801.591166178 13.2215668156
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1921 110.0712734 2591.87412516 42.7507666869
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1922 122.0712734 901.27532959 14.8657725936
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1923 160.0313754 6062.75472005 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1924
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1925 RECORD_TITLE: 5_21: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1926 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1927 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1928 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1929 CH$FORMULA: C6H27O2PS4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1930 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1931 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1932 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1933 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1934 195.0364144 1140.4095459 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1935
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1936 RECORD_TITLE: 3_5: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_5: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1937 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1938 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1939 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1940 CH$FORMULA: C3H28N2OS5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1941 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1942 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1943 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1944 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1945 128.9860924 1063.96577962 95.3095299374
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1946 156.9810074 1116.32675171 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1947
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1948 RECORD_TITLE: 12_6: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_6: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_6: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1949 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1950 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1952 CH$FORMULA: C4H143O6S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1953 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1954 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1955 PK$NUM_PEAK: 13
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1956 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1957 71.0127564 207.915283203 10.3604788379
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1958 105.0004784 396.980895996 19.7816731347
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1959 110.0793604 240.905975342 12.0044145914
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1960 200.0746704 424.174110412 21.1367188925
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1961 224.0177284 523.004806519 26.0614811311
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1962 232.0405714 240.709289551 11.9946136814
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1963 240.0126434 257.438812256 12.8282506478
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1964 247.0132754 885.521759033 44.1258059708
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1965 249.0289254 1576.70782471 78.5678080026
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1966 259.0132754 527.621429443 26.2915287898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1967 277.0238404 787.013214111 39.2170966191
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1968 281.0187554 258.13458252 12.8629210818
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1969 307.0344054 2006.81152344 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1970
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1971 RECORD_TITLE: 5_24: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_24: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_24: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1972 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1973 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1974 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1975 CH$FORMULA: C10H16N3O3S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1976 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1977 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1978 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1979 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1980 70.0651254 1239.52301025 47.8234262312
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1981 83.0603744 603.151855469 23.2708776099
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1982 86.0964254 404.994552612 15.6255486592
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1983 93.0447244 458.628860474 17.6948739918
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1984 95.0603744 801.591166178 30.9270870215
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1985 110.0712734 2591.87412516 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1986 122.0712734 901.27532959 34.7731134332
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1987 160.0249194 1454.36535645 56.1124995357
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1988
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1989 RECORD_TITLE: 3_6: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_6: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1990 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1991 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1992 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1993 CH$FORMULA: C4H23N4OP3S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1994 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1995 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1996 PK$NUM_PEAK: 4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1997 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1998 70.0651254 813.814819336 34.4137990154
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	1999 82.0525494 2364.79215495 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2000 83.0603744 1929.60078939 81.5970564411
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2001 85.0760244 944.649047852 39.9463879257
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2002
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2003 RECORD_TITLE: 3_8: FTMS + p NSI d Full ms2 269.09@hcd20.00 [50.00-280.00]<#>3_8: FTMS + p NSI d Full ms2 269.09@hcd40.00 [50.00-280.00]<#>3_8: FTMS + p NSI d Full ms2 269.09@hcd80.00 [50.00-280.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2004 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2005 MS$FOCUSED_ION: PRECURSOR_M/Z 269.088043213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2006 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2007 CH$FORMULA: C10H12N4O5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2008 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2009 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2010 PK$NUM_PEAK: 19
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2011 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2012 70.0651254 813.814819336 0.414224977049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2013 82.0525494 2364.79215495 1.20365954617
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2014 83.0603744 1929.60078939 0.982150759249
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2015 85.0760244 944.649047852 0.480818511618
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2016 86.0964254 5916.5789388 3.01148948987
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2017 93.0447244 1327.61175537 0.675743345822
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2018 95.0603744 4523.99552409 2.30267610962
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2019 105.0447244 1210.09474691 0.615928165544
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2020 110.0236554 2863.59191895 1.45754447906
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2021 110.0712734 196466.863281 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2022 120.0807754 1089.25671387 0.554422611364
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2023 121.0396394 1337.42224121 0.680736801551
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2024 136.0756904 951.001139323 0.484051673366
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2025 137.0457874 5325.18063693 2.71047267106
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2026 138.0661884 8148.97111005 4.1477585451
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2027 150.0522764 913.132537842 0.464776870049
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2028 156.0767534 36110.8141277 18.3801041685
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2029 166.0611034 1700.64509583 0.865614214745
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2030 235.0825674 5067.24690755 2.57918654725
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2031
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2032 RECORD_TITLE: 12_7: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_7: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_7: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2033 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2034 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2035 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2036 CH$FORMULA: C15H16NO3P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2037 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2038 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2039 PK$NUM_PEAK: 23
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2040 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2041 71.0127564 207.915283203 5.02537605129
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2042 76.0215474 379.493642171 9.17247751874
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2043 86.0964254 371.63130188 8.98244234674
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2044 105.0004784 396.980895996 9.59514979767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2045 122.0270274 4137.30795628 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2046 123.0264544 532.023727417 12.8591763784
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2047 130.0498704 971.771247862 23.4880085827
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2048 136.0756904 235.365745544 5.68886213043
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2049 140.0130904 548.998168945 13.2694538271
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2050 168.0080054 682.549377441 16.4974274251
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2051 179.0021474 529.438934326 12.796701138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2052 184.0029204 274.209452311 6.62772641555
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2053 194.0001584 438.198239645 10.5913856129
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2054 195.0076714 319.455037435 7.72132606058
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2055 196.0286964 1119.2911377 27.0536094853
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2056 200.0749394 424.174110412 10.2524181157
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2057 224.9923924 242.34072113 5.85744942583
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2058 232.0470114 2737.69018555 66.1708099681
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2059 233.0392349 530.847488403 12.8307463213
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2060 240.0126514 257.438812256 6.22237491084
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2061 277.0238484 787.013214111 19.0223503405
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2062 281.0187634 258.13458252 6.23919189114
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2063 307.0344134 2006.81152344 48.5052489359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2064
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2065 RECORD_TITLE: 12_61: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_61: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_61: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2066 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2067 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2068 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2069 CH$FORMULA: C4H145O4P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2070 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2071 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2072 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2073 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2074 71.0127564 207.915283203 39.7539909025
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2075 105.0004784 396.980895996 75.9038714459
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2076 224.0177284 523.004806519 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2077 232.0405714 240.709289551 46.024297779
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2078 240.0126434 257.438812256 49.2230298933
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2079 240.0949294 309.857055664 59.2455464657
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2080 264.0172894 274.728988647 52.5289605798
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2081
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2082 RECORD_TITLE: 12_60: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2083 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2084 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2085 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2086 CH$FORMULA: C11H14NO10S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2087 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2088 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2089 PK$NUM_PEAK: 16
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2090 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2091 71.0127564 207.915283203 5.02537605129
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2092 76.0215474 379.493642171 9.17247751874
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2093 86.0964254 371.63130188 8.98244234674
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2094 105.0004784 396.980895996 9.59514979767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2095 122.0270274 4137.30795628 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2096 123.0262984 532.023727417 12.8591763784
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2097 130.0498704 971.771247862 23.4880085827
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2098 136.0756904 235.365745544 5.68886213043
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2099 140.0130904 548.998168945 13.2694538271
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2100 168.0080054 682.549377441 16.4974274251
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2101 169.0580904 596.368469238 14.4144084883
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2102 184.0029204 274.209452311 6.62772641555
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2103 185.0377504 330.458770752 7.98728966381
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2104 196.0247434 337.682826996 8.16189731498
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2105 224.0196584 1011.77780151 24.4549792329
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2106 264.0172524 274.728988647 6.64028376785
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2107
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2108 RECORD_TITLE: 12_27: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_27: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_27: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2109 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2110 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2111 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2112 CH$FORMULA: C16H2N9O2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2113 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2114 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2115 PK$NUM_PEAK: 10
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2116 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2117 71.0127564 207.915283203 0.216961029292
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2118 140.0130904 548.998168945 0.572883368547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2119 168.0080054 682.549377441 0.712244973966
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2120 177.0083394 907.049053192 0.946511931048
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2121 193.0032544 95830.7046577 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2122 195.0189044 1151.08917236 1.20116947535
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2123 196.0253864 337.682826996 0.352374354548
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2124 223.0124764 272.505996704 0.284361883467
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2125 224.0203014 1011.77780151 1.05579710086
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2126 307.0349424 2006.81152344 2.09412163941
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2127
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2128 RECORD_TITLE: 5_12: FTMS + p NSI d Full ms2 291.07@hcd20.00 [50.00-305.00]<#>5_12: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]<#>5_12: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2129 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2130 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070037842
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2131 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2132 CH$FORMULA: C16H10N4S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2133 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2134 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2135 PK$NUM_PEAK: 7
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2136 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2137 70.0651254 1239.52301025 18.3822729855
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2138 83.0603744 603.151855469 8.94481342196
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2139 93.0447244 458.628860474 6.80152029654
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2140 95.0603744 801.591166178 11.8876918924
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2141 110.0712734 2591.87412516 38.4378001205
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2142 122.0712734 901.27532959 13.3660198371
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2143 160.0307514 6743.0345052 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2144
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2145 RECORD_TITLE: 12_21: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2146 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2147 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2148 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2149 CH$FORMULA: C12H13N6OPS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2150 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2151 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2152 PK$NUM_PEAK: 29
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2153 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2154 76.0215474 379.493642171 4.57862039996
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2155 86.0964254 371.63130188 4.48376065094
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2156 109.0760244 364.92791748 4.40288379518
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2157 110.0712734 717.586954752 8.65774259346
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2158 123.0264544 532.023727417 6.41890777847
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2159 123.0304494 2251.09712728 27.1596624657
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2160 125.9977524 231.322723389 2.79092670492
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2161 136.0758464 235.365745544 2.83970608265
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2162 137.0458394 310.089518229 3.74125422986
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2163 139.0326024 289.75042216 3.49586144898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2164 140.0132464 548.998168945 6.62370573981
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2165 147.9821024 247.580780029 2.98708142669
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2166 149.9977524 1465.71541341 17.6839708143
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2167 174.9930014 8288.38403321 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2168 176.0008264 234.601882935 2.83049002067
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2169 177.0084954 907.049053192 10.9436175925
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2170 179.0024434 422.887283325 5.10216806594
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2171 186.0411924 311.495994568 3.75822347662
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2172 194.0005324 438.198239645 5.28689594846
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2173 196.0252314 337.682826996 4.07416965289
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2174 196.0289144 1119.2911377 13.5043349007
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2175 197.0218234 367.898071289 4.43871893261
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2176 212.0167744 215.332168579 2.59799941359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2177 222.0011244 4704.14200846 56.7558403377
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2178 223.0201824 6413.97005208 77.3850490805
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2179 224.0199904 1011.77780151 12.2071781116
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2180 231.0430254 1878.90701294 22.6691596988
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2181 233.0950604 496.448181152 5.98968603727
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2182 241.0307474 449.311477661 5.42097803216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2183
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2184 RECORD_TITLE: 6_4: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2185 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2186 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2187 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2188 CH$FORMULA: C8H6N10O3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2189 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2190 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2191 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2192 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2193 84.0443904 529.194803874 60.024194767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2194 95.0603744 849.053141276 96.3042923823
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2195 159.0261154 881.635823568 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2196
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2197 RECORD_TITLE: 6_5: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2198 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2199 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2201 CH$FORMULA: C9H12N3O8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2202 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2203 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2204 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2205 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2206 70.0651254 1306.6254069 0.189279956344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2207 84.0443904 529.194803874 0.0766600502682
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2208 84.0807754 448.410766602 0.0649575386169
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2209 86.0964254 461.979431152 0.0669231182085
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2210 95.0603744 849.053141276 0.122995267554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2211 110.0712734 2479.54288737 0.359190757348
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2212 122.0712734 863.803812663 0.125132074646
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2213 159.0274584 690313.666665 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2214
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2215 RECORD_TITLE: 6_6: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2216 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2217 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2218 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2219 CH$FORMULA: C2H143N2O2P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2220 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2221 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2222 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2223 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2224 160.0306744 7667.22184245 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2225
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2226 RECORD_TITLE: 6_7: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2227 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2228 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2229 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2230 CH$FORMULA: C3H137N6S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2231 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2232 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2233 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2234 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2235 160.0306744 7667.22184245 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2236
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2237 RECORD_TITLE: 12_4: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_4: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_4: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2238 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2239 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2240 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2241 CH$FORMULA: C13H16N4P4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2242 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2243 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2244 PK$NUM_PEAK: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2245 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2246 86.0964254 371.63130188 36.7305253511
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2247 109.0760244 364.92791748 36.0679901195
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2248 110.0712734 717.586954752 70.9233740532
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2249 200.0749394 424.174110412 41.923642699
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2250 224.0197034 1011.77780151 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2251 233.0393564 530.847488403 52.4668052225
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2252 233.0950604 496.448181152 49.0669176978
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2253 240.0126514 257.438812256 25.4442044362
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2254
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2255 RECORD_TITLE: 12_5: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2256 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2257 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2258 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2259 CH$FORMULA: C3H137N7OS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2260 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2261 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2262 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2263 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2264 76.0215474 379.493642171 89.4664791781
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2265 110.0793604 240.905975342 56.794125202
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2266 200.0746634 424.174110412 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2267
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2268 RECORD_TITLE: 6_2: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_2: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2269 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2270 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2271 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2272 CH$FORMULA: C4H17N7O2PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2273 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2274 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2275 PK$NUM_PEAK: 3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2276 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2277 70.0651254 1306.6254069 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2278 84.0443904 529.194803874 40.5008812074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2279 195.0879644 589.808929443 45.13986383
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2280
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2281 RECORD_TITLE: 6_3: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2282 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2283 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2284 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2285 CH$FORMULA: C5H23O7PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2286 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2287 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2288 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2289 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2290 159.0273034 1103430.95833 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2292 RECORD_TITLE: 12_8: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_8: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_8: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2293 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2294 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2295 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2296 CH$FORMULA: H20N9O3P2S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2297 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2298 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2299 PK$NUM_PEAK: 9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2300 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2301 123.0304494 2251.09712728 13.9202532682
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2302 179.9947104 230.910499573 1.4278960234
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2303 186.0414269 311.495994568 1.92621770241
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2304 197.0212594 464.43107605 2.87193214628
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2305 211.0143504 16171.3805339 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2306 224.0178414 523.004806519 3.23413826929
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2307 232.0406154 240.709289551 1.48848942764
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2308 233.0389244 530.847488403 3.28263556281
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2309 240.0127564 257.438812256 1.59194084708
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2310
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2311 RECORD_TITLE: 12_9: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2312 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2313 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2314 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2315 CH$FORMULA: CH26N2O8P2S3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2316 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2317 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2318 PK$NUM_PEAK: 13
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2319 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2320 110.0793604 240.905975342 12.0044145914
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2321 137.0456324 310.089518229 15.4518505902
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2322 169.0584024 596.368469238 29.717213713
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2323 177.9994114 624.539642334 31.1209914354
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2324 179.9947174 230.910499573 11.5063371361
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2325 186.0416674 311.495994568 15.5219357139
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2326 197.0212664 464.43107605 23.142735161
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2327 199.0714914 412.669647217 20.5634481563
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2328 223.0130144 272.505996704 13.5790528169
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2329 231.0435634 1878.90701294 93.6264811615
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2330 232.0406224 240.709289551 11.9946136814
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2331 233.0389314 530.847488403 26.4522842431
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2332 307.0344564 2006.81152344 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2333
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2334 RECORD_TITLE: 6_8: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_8: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2335 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2336 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2337 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2338 CH$FORMULA: C15H16O2P2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2339 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2340 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2341 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2342 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2343 160.0307514 6408.85164388 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2345 RECORD_TITLE: 10_1: FTMS + p NSI d Full ms2 138.05@hcd40.00 [50.00-150.00]<#>10_1: FTMS + p NSI d Full ms2 138.05@hcd80.00 [50.00-150.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2346 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2347 MS$FOCUSED_ION: PRECURSOR_M/Z 138.049163818
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2348 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2349 CH$FORMULA: H13N2O2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2350 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2351 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2352 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2353 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2354 120.0385584 24575.8675232 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2355 121.0225744 968.931233724 3.94261253569
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2356
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2357 RECORD_TITLE: 7_1: FTMS + p NSI d Full ms2 138.03@hcd40.00 [50.00-150.00]<#>7_1: FTMS + p NSI d Full ms2 138.03@hcd80.00 [50.00-150.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2358 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2359 MS$FOCUSED_ION: PRECURSOR_M/Z 138.049194336
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2360 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2361 CH$FORMULA: H13N2O2S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2362 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2363 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2364 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2365 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2366 120.0385584 20355.4366354 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2367
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2368 RECORD_TITLE: 6_23: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_23: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_23: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2369 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2370 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2371 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2372 CH$FORMULA: C10H16N3O3S2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2373 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2374 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2375 PK$NUM_PEAK: 9
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2376 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2377 70.0651254 1306.6254069 52.6962212896
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2378 84.0443904 529.194803874 21.3424339853
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2379 84.0807754 448.410766602 18.0844126103
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2380 86.0964254 461.979431152 18.6316370451
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2381 95.0603744 849.053141276 34.2423252931
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2382 110.0712734 2479.54288737 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2383 122.0712734 863.803812663 34.8372200805
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2384 159.0262984 881.635823568 35.5563853345
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2385 160.0249194 1351.09112549 54.4895243543
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2386
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2387 RECORD_TITLE: 6_22: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_22: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2388 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2389 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2390 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2391 CH$FORMULA: C8H16N6P2S
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2392 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2393 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2394 PK$NUM_PEAK: 6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2395 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2396 70.0651254 1306.6254069 52.6962212896
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2397 84.0807754 448.410766602 18.0844126103
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2398 86.0964254 461.979431152 18.6316370451
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2399 95.0603744 849.053141276 34.2423252931
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2400 110.0712734 2479.54288737 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2401 122.0712734 863.803812663 34.8372200805
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2402
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2403 RECORD_TITLE: 6_21: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2404 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2405 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2406 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2407 CH$FORMULA: C7H22N2O2P4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2408 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2409 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2410 PK$NUM_PEAK: 6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2411 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2412 70.0651254 1306.6254069 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2413 84.0443904 529.194803874 40.5008812074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2414 84.0807754 448.410766602 34.3182341499
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2415 86.0964254 461.979431152 35.3566851457
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2416 95.0603744 849.053141276 64.9806085809
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2417 195.0364384 1296.77543132 99.2461515345
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2418
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2419 RECORD_TITLE: 6_20: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2420 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2421 MS$FOCUSED_ION: PRECURSOR_M/Z 291.070068359
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2422 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2423 CH$FORMULA: C6H27O2PS4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2424 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2425 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2426 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2427 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2428 195.0364144 1296.77543132 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2429
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2430 RECORD_TITLE: 12_18: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2431 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2432 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2433 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2434 CH$FORMULA: C10H24O3S5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2435 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2436 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2437 PK$NUM_PEAK: 14
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2438 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2439 71.0127564 207.915283203 0.811536537739
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2440 105.0004784 396.980895996 1.54949889648
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2441 110.0793604 240.905975342 0.940306061863
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2442 123.0262984 532.023727417 2.07659911812
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2443 186.0412624 311.495994568 1.2158335696
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2444 194.0065904 1652.79308065 6.45119470588
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2445 196.0289844 1119.2911377 4.36882580547
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2446 229.0241364 266.182261149 1.03896465566
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2447 232.0408674 240.709289551 0.939538356366
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2448 239.0084864 25619.9534506 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2449 263.0084864 671.352722168 2.62042912554
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2450 277.0241364 787.013214111 3.07187605017
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2451 281.0190514 258.13458252 1.00755289434
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2452 307.0347014 2006.81152344 7.8330022235
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2453
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2454 RECORD_TITLE: 12_19: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2455 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2456 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2457 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2458 CH$FORMULA: H146NO6PS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2459 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2460 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2461 PK$NUM_PEAK: 2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2462 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2463 232.0408834 240.709289551 45.3443399111
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2464 233.0391924 530.847488403 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2465
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2466 RECORD_TITLE: 12_12: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2467 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2468 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2469 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2470 CH$FORMULA: C3H15N8O6P3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2471 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2472 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2473 PK$NUM_PEAK: 29
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2474 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2475 71.0127564 207.915283203 6.07030584538
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2476 123.0304494 2251.09712728 65.7231533908
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2477 124.0227074 796.784576416 23.262965556
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2478 137.0460994 320.305679321 9.35166192469
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2479 156.0770654 1264.3899231 36.91519653
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2480 169.0582429 596.368469238 17.4116060592
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2481 179.0024594 422.887283325 12.3466399793
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2482 179.9947139 230.910499573 6.74167542532
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2483 186.0416639 311.495994568 9.09445389251
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2484 196.0290084 1119.2911377 32.6788845494
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2485 197.0212629 464.43107605 13.559554797
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2486 200.0751374 336.69682312 9.83021864492
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2487 223.0131004 272.505996704 7.95609980762
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2488 224.0195894 1011.77780151 29.5399193754
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2489 224.0239234 3425.1203893 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2490 224.9923654 242.34072113 7.07539279165
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2491 225.0161744 2299.60510254 67.1393948582
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2492 231.0436494 1878.90701294 54.8566706972
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2493 232.0402414 240.709289551 7.0277614271
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2494 232.0471404 2737.69018555 79.9297506183
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2495 233.0393984 530.847488403 15.4986519616
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2496 233.0952584 426.534858704 12.4531347872
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2497 247.0134124 2169.64108785 63.3449584613
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2498 249.0290624 1576.70782471 46.0336468649
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2499 259.0134124 527.621429443 15.4044637698
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2500 263.0083274 671.352722168 19.6008503603
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2501 277.0239774 787.013214111 22.9776803341
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2502 281.0188924 258.13458252 7.53651122239
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2503 307.0345424 2006.81152344 58.5909776984
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2504
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2505 RECORD_TITLE: 12_13: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2506 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2507 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2508 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2509 CH$FORMULA: C4H21NO11P3
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2510 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2511 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2512 PK$NUM_PEAK: 20
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2513 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2514 71.0127564 207.915283203 7.59455121331
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2515 169.0580904 596.368469238 21.7836361611
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2516 179.0024594 422.887283325 15.4468641323
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2517 179.9947174 230.910499573 8.43450076244
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2518 185.0377504 330.458770752 12.0707146666
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2519 186.0416674 311.495994568 11.3780586354
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2520 197.0212664 464.43107605 16.9643401763
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2521 223.0131074 272.505996704 9.95386542067
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2522 224.9923724 242.34072113 8.85201409603
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2523 225.0161814 2299.60510254 83.9980036705
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2524 232.0471474 2737.69018555 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2525 233.0952654 426.534858704 15.5800996386
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2526 235.0134194 866.191558837 31.6395026512
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2527 247.0134194 2169.64108785 79.2507895637
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2528 249.0290694 1576.70782471 57.5926316657
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2529 259.0134194 527.621429443 19.2725032302
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2530 263.0083344 671.352722168 24.5225966661
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2531 277.0239844 787.013214111 28.7473439568
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2532 281.0188994 258.13458252 9.42891872437
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2533 307.0345494 2006.81152344 73.3030908331
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2534
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2535 RECORD_TITLE: 12_10: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_10: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_10: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2536 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2537 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2538 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2539 CH$FORMULA: C16H10N5OS2
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2540 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2541 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2542 PK$NUM_PEAK: 14
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2543 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2544 76.0215474 379.493642171 33.9048197015
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2545 109.0760244 364.92791748 32.603484937
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2546 110.0712734 717.586954752 64.1108403868
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2547 123.0262984 532.023727417 47.5322022572
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2548 136.0756904 235.365745544 21.0281076672
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2549 137.0457874 310.089518229 27.7040984053
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2550 139.0324464 289.75042216 25.8869575932
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2551 140.0130904 548.998168945 49.048737228
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2552 177.0083394 907.049053192 81.0378124728
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2553 179.0022094 529.438934326 47.3012710004
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2554 186.0410364 311.495994568 27.8297561802
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2555 196.0251529 337.682826996 30.1693469753
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2556 196.0287584 1119.2911377 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2557 224.0198344 1011.77780151 90.3945155495
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2558
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2559 RECORD_TITLE: 12_11: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_11: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_11: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2560 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2561 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2562 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2563 CH$FORMULA: C2H20N6O6S4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2564 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2565 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2566 PK$NUM_PEAK: 18
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2567 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2568 76.0215474 379.493642171 11.0797168869
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2569 110.0793604 240.905975342 7.03350387608
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2570 124.0227074 796.784576416 23.262965556
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2571 179.0029024 316.335632324 9.235752218
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2572 179.9947794 230.910499573 6.74167542532
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2573 186.0412624 311.495994568 9.09445389251
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2574 196.0289844 1119.2911377 32.6788845494
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2575 197.0213284 464.43107605 13.559554797
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2576 199.0715534 412.669647217 12.0483253233
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2577 221.9956734 680.385131836 19.8645610812
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2578 224.0178414 523.004806519 15.2696765974
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2579 224.0238994 3425.1203893 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2580 231.0436254 1878.90701294 54.8566706972
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2581 232.0404509 240.709289551 7.0277614271
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2582 240.0127564 257.438812256 7.51619747616
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2583 259.0133884 527.621429443 15.4044637698
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2584 277.0239534 787.013214111 22.9776803341
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2585 307.0345184 2006.81152344 58.5909776984
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2586
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2587 RECORD_TITLE: 12_16: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_16: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_16: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2588 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2589 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2590 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2591 CH$FORMULA: C9H19N5P5
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2592 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2593 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2594 PK$NUM_PEAK: 6
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2595 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2596 86.0964254 371.63130188 36.7305253511
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2597 109.0760244 364.92791748 36.0679901195
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2598 110.0712734 717.586954752 70.9233740532
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2599 224.0198594 1011.77780151 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2600 233.0395124 530.847488403 52.4668052225
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2601 233.0953724 426.534858704 42.1569694519
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2602
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2603 RECORD_TITLE: 12_17: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_17: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2604 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2605 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2606 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2607 CH$FORMULA: C14H136OP
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2608 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2609 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2610 PK$NUM_PEAK: 1
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2611 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2612 200.0749394 424.174110412 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2613
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2614 RECORD_TITLE: 12_14: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_14: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_14: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2615 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2616 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2617 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2618 CH$FORMULA: C5H15N5O9PS
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2619 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2620 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2621 PK$NUM_PEAK: 42
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2622 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2623 71.0127564 207.915283203 0.0949292619074
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2624 76.0215474 379.493642171 0.173267932953
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2625 86.0964254 371.63130188 0.169678172021
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2626 105.0004784 396.980895996 0.181252204589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2627 110.0712734 717.586954752 0.327633442427
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2628 122.0270274 4137.30795628 1.88899817523
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2629 123.0266104 532.023727417 0.242909607138
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2630 123.0304494 2251.09712728 1.02779836808
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2631 124.0227074 796.784576416 0.363793226612
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2632 125.9977524 231.322723389 0.105616552355
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2633 130.0498704 971.771247862 0.443688053525
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2634 136.0760024 235.365745544 0.107462501835
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2635 137.0458394 310.089518229 0.141579631075
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2636 139.0327584 289.75042216 0.132293274882
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2637 140.0134024 548.998168945 0.250659740658
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2638 156.0770654 1264.3899231 0.577290905767
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2639 169.0582464 596.368469238 0.272287913315
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2640 179.0025214 422.887283325 0.193080455932
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2641 179.9947794 230.910499573 0.105428340589
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2642 185.0382384 330.458770752 0.150879756
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2643 195.0073334 319.455037435 0.145855708388
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2644 196.0247434 337.682826996 0.154178091344
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2645 197.0213284 464.43107605 0.212048381327
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2646 199.0716464 412.669647217 0.188415321944
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2647 200.0751374 336.69682312 0.153727905005
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2648 220.9978314 219021.278608 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2649 223.0131694 272.505996704 0.124419873008
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2650 224.0196584 1011.77780151 0.461954111463
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2651 224.9924344 242.34072113 0.110647112769
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2652 225.0162434 2299.60510254 1.04994597655
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2653 231.0437184 1878.90701294 0.85786505534
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2654 232.0403104 240.709289551 0.109902239216
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2655 233.0390864 530.847488403 0.242372563879
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2656 235.0134814 866.191558837 0.395482833605
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2657 239.0083964 25619.9534506 11.6974723248
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2658 247.0134814 2169.64108785 0.990607443093
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2659 249.0291314 1576.70782471 0.719887964644
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2660 259.0134814 527.621429443 0.240899620711
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2661 263.0083964 671.352722168 0.30652397175
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2662 277.0240464 787.013214111 0.359331850819
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2663 281.0189614 258.13458252 0.117858220973
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2664 307.0346114 2006.81152344 0.916263267291
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2665
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2666 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2667 AC$MASS_SPECTROMETRY: ION_MODE NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2668 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2669 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2670 CH$FORMULA: C8H24N3P2S4
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2671 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2672 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2673 PK$NUM_PEAK: 18
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2674 PK$PEAK: m/z int. rel.int.
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2675 76.0215474 379.493642171 4.57862039996
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2676 86.0964254 371.63130188 4.48376065094
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2677 109.0760244 364.92791748 4.40288379518
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2678 110.0712734 717.586954752 8.65774259346
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2679 123.0264544 532.023727417 6.41890777847
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2680 137.0456324 310.089518229 3.74125422986
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2681 139.0326024 289.75042216 3.49586144898
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2682 174.9928464 8288.38403321 100.0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2683 176.0006714 234.601882935 2.83049002067
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2684 177.0084964 907.049053192 10.9436175925
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2685 184.0031394 274.209452311 3.30835843528
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2686 186.0411934 311.495994568 3.75822347662
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2687 194.0002214 438.198239645 5.28689594846
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2688 194.0065214 1652.79308065 19.9410774649
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2689 195.0078904 319.455037435 3.85424994975
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2690 196.0252314 337.682826996 4.07416965289
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2691 196.0286034 720.052612305 8.6874909442
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2692 233.0394884 530.847488403 6.404716363
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d" computational-metabolomics parents: diff changeset	2693

Mercurial > repos > computational-metabolomics > metfrag

annotate test-data/A06_spec_trees_non_merged_pls.msp @ 2:f151ee133612 draft default tip