ACCESSION: MSBNK-LCSB-LU080505
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 805
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7945
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7943
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiophanate-methyl
CH$NAME: N'-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N4O4S2
CH$EXACT_MASS: 342.0456
CH$SMILES: COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1
CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
CH$LINK: CAS
23564-05-8
CH$LINK: CHEBI
35014
CH$LINK: CHEMSPIDER
2297683
CH$LINK: INCHIKEY
QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: KEGG
C14432
CH$LINK: PUBCHEM
CID:3032791
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.164 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6774014.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udl-5900000000-a283aad5d22baa789da6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9746 CNS+ 1 57.9746 0.43
58.9824 CHNS+ 1 58.9824 0.19
59.9902 CH2NS+ 1 59.9902 -0.61
65.0385 C5H5+ 1 65.0386 -0.8
66.0465 C5H6+ 1 66.0464 1.45
74.0058 C2H4NS+ 1 74.0059 -0.73
76.0393 C2H6NO2+ 1 76.0393 -0.59
80.0494 C5H6N+ 1 80.0495 -1.32
82.0652 C5H8N+ 1 82.0651 0.31
85.9695 C2NOS+ 1 85.9695 -0.16
90.0339 C6H4N+ 2 90.0338 0.91
91.0417 C6H5N+ 2 91.0417 0.75
92.0495 C6H6N+ 2 92.0495 -0.07
93.0573 C6H7N+ 2 93.0573 0.11
105.0446 C6H5N2+ 2 105.0447 -0.77
107.0604 C6H7N2+ 2 107.0604 0.26
108.0683 C6H8N2+ 2 108.0682 0.79
109.076 C6H9N2+ 2 109.076 -0.02
110.0601 C6H8NO+ 3 110.06 0.55
117.0448 C7H5N2+ 2 117.0447 0.32
117.9957 C3H4NO2S+ 2 117.9957 -0.55
118.0525 C7H6N2+ 2 118.0525 -0.23
119.0604 C7H7N2+ 2 119.0604 0.13
122.0059 C6H4NS+ 3 122.0059 -0.32
124.0217 C6H6NS+ 3 124.0215 1.15
124.0754 C7H10NO+ 2 124.0757 -2.52
132.0555 C7H6N3+ 3 132.0556 -0.56
133.0636 C7H7N3+ 3 133.0634 1.42
134.0058 C7H4NS+ 3 134.0059 -0.45
134.0714 C7H8N3+ 3 134.0713 0.63
135.0135 C7H5NS+ 3 135.0137 -1.33
135.0552 C7H7N2O+ 2 135.0553 -0.67
143.0481 C8H5N3+ 3 143.0478 1.9
146.0716 C8H8N3+ 3 146.0713 2.12
149.0168 C7H5N2S+ 2 149.0168 0.26
150.0007 C7H4NOS+ 4 150.0008 -0.71
150.0247 C7H6N2S+ 2 150.0246 0.68
151.0324 C7H7N2S+ 2 151.0324 -0.22
160.0505 C8H6N3O+ 3 160.0505 -0.39
174.0117 C8H4N3S+ 4 174.012 -1.97
175.02 C8H5N3S+ 3 175.0199 0.5
176.0277 C8H6N3S+ 3 176.0277 0.25
188.0458 C9H6N3O2+ 3 188.0455 1.76
192.9888 C8H5N2S2+ 2 192.9889 -0.59
202.0069 C9H4N3OS+ 4 202.007 -0.51
253.0495 C10H11N3O3S+ 3 253.0516 -8.1
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
57.9746 7193.5 3
58.9824 9095.9 4
59.9902 3301.2 1
65.0385 60038.5 31
66.0465 2698.3 1
74.0058 315001.7 166
76.0393 82410.6 43
80.0494 16390.1 8
82.0652 4601.8 2
85.9695 469115.7 247
90.0339 5802.7 3
91.0417 3397.4 1
92.0495 288345.1 152
93.0573 926897.6 488
105.0446 15664.7 8
107.0604 66220.3 34
108.0683 6489 3
109.076 145200.9 76
110.0601 7945.6 4
117.0448 7293.5 3
117.9957 24950.6 13
118.0525 419829.2 221
119.0604 149230.6 78
122.0059 35955.7 18
124.0217 14858.6 7
124.0754 4391.1 2
132.0555 43560.3 22
133.0636 6441 3
134.0058 7375.1 3
134.0714 25165.8 13
135.0135 18687.6 9
135.0552 22666.3 11
143.0481 2613.5 1
146.0716 3310 1
149.0168 175543.5 92
150.0007 6809.2 3
150.0247 30438.2 16
151.0324 1893869.1 999
160.0505 245462.1 129
174.0117 5627 2
175.02 15496.8 8
176.0277 4260.7 2
188.0458 5614.2 2
192.9888 14590.5 7
202.0069 4514 2
253.0495 6359.6 3
//
