Mercurial > repos > recetox > matchms

diff test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 6:ff2455f76a26 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author recetox
date Thu, 27 Apr 2023 12:01:41 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp	Thu Apr 27 12:01:41 2023 +0000
@@ -0,0 +1,91 @@
+SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000010
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 195.92495
+NUM PEAKS: 66
+53.0        14.63
+55.0        2.49
+57.0        2.2
+60.0        12.21
+61.0        32.06
+62.0        42.22
+63.0        36.9
+64.0        4.32
+65.0        8.43
+66.0        23.0
+67.0        12.65
+68.0        2.71
+71.0        6.78
+72.0        13.68
+73.0        17.64
+74.0        8.84
+75.0        5.57
+80.0        9.94
+81.0        8.84
+82.0        4.21
+83.0        8.62
+84.0        6.16
+85.0        5.83
+87.0        3.92
+89.0        2.2
+90.0        2.89
+91.0        2.09
+95.0        4.84
+96.0        34.11
+97.0        70.76
+98.0        39.72
+99.0        38.18
+100.0       10.63
+101.0       2.64
+106.0       2.45
+107.0       9.09
+108.0       3.77
+109.0       7.22
+111.0       2.23
+125.0       3.44
+126.0       8.91
+127.0       2.05
+128.0       3.52
+131.0       18.48
+132.0       57.96
+133.0       22.12
+134.0       40.71
+135.0       10.45
+136.0       7.81
+160.0       31.84
+161.0       5.2
+162.0       50.47
+163.0       5.2
+164.0       22.81
+166.0       5.57
+167.0       4.1
+168.0       2.56
+169.0       3.63
+195.0       3.59
+196.0       99.99
+197.0       9.68
+198.0       91.34
+199.0       7.07
+200.0       28.42
+201.0       2.09
+202.0       3.04
+