Mercurial > repos > computational-metabolomics > metfrag

diff test-data/A06_spec_trees_non_merged_pls.msp @ 0:fd5c0b39569a draft
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author: computational-metabolomics
date: Wed, 05 Feb 2020 12:30:06 -0500
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/A06_spec_trees_non_merged_pls.msp	Wed Feb 05 12:30:06 2020 -0500
@@ -0,0 +1,2693 @@
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+RECORD_TITLE: 5_7: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
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+RECORD_TITLE: 5_5: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
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+RECORD_TITLE: 5_8: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
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+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]
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+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]
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+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]
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+RECORD_TITLE: 4_13: FTMS + p NSI d Full ms2 269.16@hcd40.00 [50.00-280.00]
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+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]
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+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]
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+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]
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+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]
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+RECORD_TITLE: 5_10: FTMS + p NSI d Full ms2 291.07@hcd40.00 [50.00-305.00]
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+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]
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+RECORD_TITLE: 11_1: FTMS + p NSI d Full ms2 119.04@hcd40.00 [50.00-130.00]
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+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]
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+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]
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+RECORD_TITLE: 5_21: FTMS + p NSI d Full ms2 291.07@hcd80.00 [50.00-305.00]
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+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]
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+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]
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+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]
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+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]
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+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]
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+166.0611034	1700.64509583	0.865614214745
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+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C15H16NO3P2S
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+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
+PK$NUM_PEAK: 23
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+76.0215474	379.493642171	9.17247751874
+86.0964254	371.63130188	8.98244234674
+105.0004784	396.980895996	9.59514979767
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+123.0264544	532.023727417	12.8591763784
+130.0498704	971.771247862	23.4880085827
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+140.0130904	548.998168945	13.2694538271
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+179.0021474	529.438934326	12.796701138
+184.0029204	274.209452311	6.62772641555
+194.0001584	438.198239645	10.5913856129
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+200.0749394	424.174110412	10.2524181157
+224.9923924	242.34072113	5.85744942583
+232.0470114	2737.69018555	66.1708099681
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+240.0126514	257.438812256	6.22237491084
+277.0238484	787.013214111	19.0223503405
+281.0187634	258.13458252	6.23919189114
+307.0344134	2006.81152344	48.5052489359
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
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+CH$FORMULA: C4H145O4P2S
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+PK$NUM_PEAK: 7
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+232.0405714	240.709289551	46.024297779
+240.0126434	257.438812256	49.2230298933
+240.0949294	309.857055664	59.2455464657
+264.0172894	274.728988647	52.5289605798
+
+RECORD_TITLE: 12_60: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_60: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
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+CH$FORMULA: C11H14NO10S
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+PK$NUM_PEAK: 16
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+76.0215474	379.493642171	9.17247751874
+86.0964254	371.63130188	8.98244234674
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+130.0498704	971.771247862	23.4880085827
+136.0756904	235.365745544	5.68886213043
+140.0130904	548.998168945	13.2694538271
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+169.0580904	596.368469238	14.4144084883
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+185.0377504	330.458770752	7.98728966381
+196.0247434	337.682826996	8.16189731498
+224.0196584	1011.77780151	24.4549792329
+264.0172524	274.728988647	6.64028376785
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
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+CH$FORMULA: C16H2N9O2
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+PK$NUM_PEAK: 10
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+140.0130904	548.998168945	0.572883368547
+168.0080054	682.549377441	0.712244973966
+177.0083394	907.049053192	0.946511931048
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+195.0189044	1151.08917236	1.20116947535
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+223.0124764	272.505996704	0.284361883467
+224.0203014	1011.77780151	1.05579710086
+307.0349424	2006.81152344	2.09412163941
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070037842
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C16H10N4S
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+PK$NUM_PEAK: 7
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+70.0651254	1239.52301025	18.3822729855
+83.0603744	603.151855469	8.94481342196
+93.0447244	458.628860474	6.80152029654
+95.0603744	801.591166178	11.8876918924
+110.0712734	2591.87412516	38.4378001205
+122.0712734	901.27532959	13.3660198371
+160.0307514	6743.0345052	100.0
+
+RECORD_TITLE: 12_21: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_21: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
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+CH$FORMULA: C12H13N6OPS2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
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+PK$NUM_PEAK: 29
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+76.0215474	379.493642171	4.57862039996
+86.0964254	371.63130188	4.48376065094
+109.0760244	364.92791748	4.40288379518
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+123.0264544	532.023727417	6.41890777847
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+125.9977524	231.322723389	2.79092670492
+136.0758464	235.365745544	2.83970608265
+137.0458394	310.089518229	3.74125422986
+139.0326024	289.75042216	3.49586144898
+140.0132464	548.998168945	6.62370573981
+147.9821024	247.580780029	2.98708142669
+149.9977524	1465.71541341	17.6839708143
+174.9930014	8288.38403321	100.0
+176.0008264	234.601882935	2.83049002067
+177.0084954	907.049053192	10.9436175925
+179.0024434	422.887283325	5.10216806594
+186.0411924	311.495994568	3.75822347662
+194.0005324	438.198239645	5.28689594846
+196.0252314	337.682826996	4.07416965289
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+197.0218234	367.898071289	4.43871893261
+212.0167744	215.332168579	2.59799941359
+222.0011244	4704.14200846	56.7558403377
+223.0201824	6413.97005208	77.3850490805
+224.0199904	1011.77780151	12.2071781116
+231.0430254	1878.90701294	22.6691596988
+233.0950604	496.448181152	5.98968603727
+241.0307474	449.311477661	5.42097803216
+
+RECORD_TITLE: 6_4: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C8H6N10O3
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+PK$NUM_PEAK: 3
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+84.0443904	529.194803874	60.024194767
+95.0603744	849.053141276	96.3042923823
+159.0261154	881.635823568	100.0
+
+RECORD_TITLE: 6_5: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]<#>6_5: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C9H12N3O8
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+PK$NUM_PEAK: 8
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+70.0651254	1306.6254069	0.189279956344
+84.0443904	529.194803874	0.0766600502682
+84.0807754	448.410766602	0.0649575386169
+86.0964254	461.979431152	0.0669231182085
+95.0603744	849.053141276	0.122995267554
+110.0712734	2479.54288737	0.359190757348
+122.0712734	863.803812663	0.125132074646
+159.0274584	690313.666665	100.0
+
+RECORD_TITLE: 6_6: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C2H143N2O2P2
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+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+160.0306744	7667.22184245	100.0
+
+RECORD_TITLE: 6_7: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C3H137N6S
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+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+160.0306744	7667.22184245	100.0
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C13H16N4P4
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+PK$NUM_PEAK: 8
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+109.0760244	364.92791748	36.0679901195
+110.0712734	717.586954752	70.9233740532
+200.0749394	424.174110412	41.923642699
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+233.0393564	530.847488403	52.4668052225
+233.0950604	496.448181152	49.0669176978
+240.0126514	257.438812256	25.4442044362
+
+RECORD_TITLE: 12_5: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_5: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C3H137N7OS2
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+PK$NUM_PEAK: 3
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+76.0215474	379.493642171	89.4664791781
+110.0793604	240.905975342	56.794125202
+200.0746634	424.174110412	100.0
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C4H17N7O2PS2
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+PK$NUM_PEAK: 3
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+84.0443904	529.194803874	40.5008812074
+195.0879644	589.808929443	45.13986383
+
+RECORD_TITLE: 6_3: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C5H23O7PS2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
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+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+159.0273034	1103430.95833	100.0
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: H20N9O3P2S3
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00, 80.00, 40.00
+PK$NUM_PEAK: 9
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+179.9947104	230.910499573	1.4278960234
+186.0414269	311.495994568	1.92621770241
+197.0212594	464.43107605	2.87193214628
+211.0143504	16171.3805339	100.0
+224.0178414	523.004806519	3.23413826929
+232.0406154	240.709289551	1.48848942764
+233.0389244	530.847488403	3.28263556281
+240.0127564	257.438812256	1.59194084708
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+RECORD_TITLE: 12_9: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_9: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: CH26N2O8P2S3
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
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+PK$NUM_PEAK: 13
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+137.0456324	310.089518229	15.4518505902
+169.0584024	596.368469238	29.717213713
+177.9994114	624.539642334	31.1209914354
+179.9947174	230.910499573	11.5063371361
+186.0416674	311.495994568	15.5219357139
+197.0212664	464.43107605	23.142735161
+199.0714914	412.669647217	20.5634481563
+223.0130144	272.505996704	13.5790528169
+231.0435634	1878.90701294	93.6264811615
+232.0406224	240.709289551	11.9946136814
+233.0389314	530.847488403	26.4522842431
+307.0344564	2006.81152344	100.0
+
+RECORD_TITLE: 6_8: FTMS + p NSI d Full ms2 291.17@hcd20.00 [50.00-305.00]<#>6_8: FTMS + p NSI d Full ms2 291.17@hcd40.00 [50.00-305.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: C15H16O2P2
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+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+160.0307514	6408.85164388	100.0
+
+RECORD_TITLE: 10_1: FTMS + p NSI d Full ms2 138.05@hcd40.00 [50.00-150.00]<#>10_1: FTMS + p NSI d Full ms2 138.05@hcd80.00 [50.00-150.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  138.049163818
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: H13N2O2S2
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+PK$NUM_PEAK: 2
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+120.0385584	24575.8675232	100.0
+121.0225744	968.931233724	3.94261253569
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  138.049194336
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+CH$FORMULA: H13N2O2S2
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+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+120.0385584	20355.4366354	100.0
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  291.070068359
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+84.0443904	529.194803874	21.3424339853
+84.0807754	448.410766602	18.0844126103
+86.0964254	461.979431152	18.6316370451
+95.0603744	849.053141276	34.2423252931
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+122.0712734	863.803812663	34.8372200805
+159.0262984	881.635823568	35.5563853345
+160.0249194	1351.09112549	54.4895243543
+
+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]
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+86.0964254	461.979431152	18.6316370451
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+122.0712734	863.803812663	34.8372200805
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+RECORD_TITLE: 6_21: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
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+CH$FORMULA: C7H22N2O2P4
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+84.0443904	529.194803874	40.5008812074
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+86.0964254	461.979431152	35.3566851457
+95.0603744	849.053141276	64.9806085809
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+RECORD_TITLE: 6_20: FTMS + p NSI d Full ms2 291.17@hcd80.00 [50.00-305.00]
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+RECORD_TITLE: 12_18: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_18: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
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+RECORD_TITLE: 12_19: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
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+232.0408834	240.709289551	45.3443399111
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+RECORD_TITLE: 12_12: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_12: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
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+247.0134124	2169.64108785	63.3449584613
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+RECORD_TITLE: 12_13: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_13: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
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+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
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+137.0457874	310.089518229	27.7040984053
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+RECORD_TITLE: 12_11: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_11: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_11: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
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+221.9956734	680.385131836	19.8645610812
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+240.0127564	257.438812256	7.51619747616
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+RECORD_TITLE: 12_16: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]<#>12_16: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]<#>12_16: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
+AC$MASS_SPECTROMETRY: ION_MODE NA
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+233.0395124	530.847488403	52.4668052225
+233.0953724	426.534858704	42.1569694519
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+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]
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+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]
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+233.0390864	530.847488403	0.242372563879
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+281.0189614	258.13458252	0.117858220973
+307.0346114	2006.81152344	0.916263267291
+
+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]
+AC$MASS_SPECTROMETRY: ION_MODE NA
+MS$FOCUSED_ION: PRECURSOR_M/Z  353.040466309
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+PK$NUM_PEAK: 18
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+86.0964254	371.63130188	4.48376065094
+109.0760244	364.92791748	4.40288379518
+110.0712734	717.586954752	8.65774259346
+123.0264544	532.023727417	6.41890777847
+137.0456324	310.089518229	3.74125422986
+139.0326024	289.75042216	3.49586144898
+174.9928464	8288.38403321	100.0
+176.0006714	234.601882935	2.83049002067
+177.0084964	907.049053192	10.9436175925
+184.0031394	274.209452311	3.30835843528
+186.0411934	311.495994568	3.75822347662
+194.0002214	438.198239645	5.28689594846
+194.0065214	1652.79308065	19.9410774649
+195.0078904	319.455037435	3.85424994975
+196.0252314	337.682826996	4.07416965289
+196.0286034	720.052612305	8.6874909442
+233.0394884	530.847488403	6.404716363
+
author	computational-metabolomics
date	Wed, 05 Feb 2020 12:30:06 -0500
parents
children