ACCESSION: MSBNK-LCSB-LU125505
RECORD_TITLE: Thiophanate; 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 1255
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8583
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8581
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiophanate
CH$NAME: N'-ethoxycarbonyl-N-[2-[(N-ethoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N4O4S2
CH$EXACT_MASS: 370.0769
CH$SMILES: CCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OCC)C=CC=C1
CH$IUPAC: InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
CH$LINK: CAS
37359-51-6
CH$LINK: CHEBI
82060
CH$LINK: CHEMSPIDER
2297684
CH$LINK: INCHIKEY
YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: KEGG
C18918
CH$LINK: PUBCHEM
CID:3032792
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.519 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13222268.875
MS$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$SPLASH: splash10-0udl-6900000000-66e64c3af5aa7188aeef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9746 CNS+ 1 57.9746 0.12
59.9902 CH2NS+ 1 59.9902 -0.6
62.0236 CH4NO2+ 1 62.0237 -0.58
65.0385 C5H5+ 1 65.0386 -0.8
66.0464 C5H6+ 1 66.0464 0.68
74.0964 C4H12N+ 1 74.0964 -0.76
80.0494 C5H6N+ 1 80.0495 -1.03
82.0652 C5H8N+ 1 82.0651 0.31
85.9695 C2NOS+ 1 85.9695 -0.67
90.0338 C6H4N+ 2 90.0338 0.26
90.055 C3H8NO2+ 1 90.055 0.56
91.0415 C6H5N+ 2 91.0417 -1.56
92.0494 C6H6N+ 2 92.0495 -0.44
93.0573 C6H7N+ 2 93.0573 -0.33
103.98 C2H2NO2S+ 2 103.9801 -0.52
105.0448 C6H5N2+ 2 105.0447 0.25
106.0652 C7H8N+ 2 106.0651 1.12
107.0603 C6H7N2+ 2 107.0604 -0.46
108.0681 C6H8N2+ 2 108.0682 -0.63
109.076 C6H9N2+ 2 109.076 -0.3
110.0601 C6H8NO+ 3 110.06 0.49
117.0448 C7H5N2+ 2 117.0447 0.58
118.0525 C7H6N2+ 2 118.0525 -0.68
119.0603 C7H7N2+ 2 119.0604 -0.32
122.0058 C6H4NS+ 3 122.0059 -0.75
124.0215 C6H6NS+ 3 124.0215 -0.74
124.0758 C7H10NO+ 3 124.0757 0.81
132.0555 C7H6N3+ 3 132.0556 -0.7
133.0636 C7H7N3+ 3 133.0634 0.82
134.0712 C7H8N3+ 3 134.0713 -0.53
135.0136 C7H5NS+ 3 135.0137 -0.9
135.0551 C7H7N2O+ 2 135.0553 -1.03
149.0168 C7H5N2S+ 2 149.0168 -0.02
150.0246 C7H6N2S+ 2 150.0246 -0.1
151.0323 C7H7N2S+ 2 151.0324 -0.69
160.0504 C8H6N3O+ 3 160.0505 -0.69
174.0118 C8H4N3S+ 5 174.012 -1.36
176.0279 C8H6N3S+ 4 176.0277 1.2
177.0117 C8H5N2OS+ 3 177.0117 0.12
178.0612 C8H8N3O2+ 3 178.0611 0.38
192.9889 C8H5N2S2+ 2 192.9889 0.26
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
57.9746 11237.3 2
59.9902 1352163.1 349
62.0236 431875 111
65.0385 120209 31
66.0464 12372.3 3
74.0964 6205.5 1
80.0494 30705.6 7
82.0652 7637.5 1
85.9695 777730.6 200
90.0338 10998.4 2
90.055 5961.6 1
91.0415 7027.6 1
92.0494 560049.9 144
93.0573 1772233.5 457
103.98 201696.7 52
105.0448 21833.3 5
106.0652 3957.9 1
107.0603 133058.7 34
108.0681 10350.8 2
109.076 225679.4 58
110.0601 10337.3 2
117.0448 8579.9 2
118.0525 837118.4 216
119.0603 284857.5 73
122.0058 64270.1 16
124.0215 38619.4 9
124.0758 11995.2 3
132.0555 59628.2 15
133.0636 17162.5 4
134.0712 360696.8 93
135.0136 21721.9 5
135.0551 41943.4 10
149.0168 383608.1 99
150.0246 44913.9 11
151.0323 3865927.8 999
160.0504 273930.8 70
174.0118 4191.4 1
176.0279 17923.3 4
177.0117 8392.9 2
178.0612 10523.2 2
192.9889 25859.6 6
//
