ACCESSION: MSBNK-Eawag-EQ01131607
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11316
CH$NAME: Thiophanate
CH$NAME: CID 31991
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$SMILES: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
CH$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$LINK: CAS
23564-06-9
CH$LINK: CHEBI
82060
CH$LINK: KEGG
C18918
CH$LINK: PUBCHEM
CID:31991
CH$LINK: INCHIKEY
YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2297684
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.280 min
MS$FOCUSED_ION: BASE_PEAK 295.0398
MS$FOCUSED_ION: PRECURSOR_M/Z 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-05mo-9300000000-2245e3979fac5bd87f7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9745 CNS+ 1 57.9746 -2.43
59.9903 CH2NS+ 1 59.9902 0.11
62.0237 CH4NO2+ 1 62.0237 0
65.0386 C5H5+ 1 65.0386 -0.16
66.0466 C5H6+ 1 66.0464 2.69
80.0493 C5H6N+ 1 80.0495 -1.68
85.9695 C2NOS+ 1 85.9695 -0.3
90.0341 C6H4N+ 2 90.0338 2.76
91.0418 C6H5N+ 1 91.0417 1.75
92.0495 C6H6N+ 1 92.0495 0.26
93.0573 C6H7N+ 1 93.0573 0.11
103.9799 C2H2NO2S+ 1 103.9801 -2.04
105.0451 C6H5N2+ 2 105.0447 4.04
107.0605 C6H7N2+ 2 107.0604 1.47
118.0526 C7H6N2+ 1 118.0525 0.11
119.0607 C7H7N2+ 2 119.0604 2.31
122.006 C6H4NS+ 2 122.0059 0.72
124.0216 C6H6NS+ 2 124.0215 0.73
132.0555 C7H6N3+ 1 132.0556 -0.62
134.0716 C7H8N3+ 2 134.0713 2.14
149.0174 C7H5N2S+ 2 149.0168 3.74
151.0322 C7H7N2S+ 1 151.0324 -1.74
160.0507 C8H6N3O+ 2 160.0505 1.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.9745 298754.3 23
59.9903 9944590 771
62.0237 1990527.5 154
65.0386 7109274 551
66.0466 547267 42
80.0493 982941.7 76
85.9695 4697196 364
90.0341 653256.5 50
91.0418 994704.8 77
92.0495 6350351 492
93.0573 12874423 999
103.9799 262550.5 20
105.0451 527157.2 40
107.0605 549851 42
118.0526 8445706 655
119.0607 1641306 127
122.006 2021153.5 156
124.0216 369691.2 28
132.0555 319130.8 24
134.0716 643722.9 49
149.0174 836255.8 64
151.0322 2117126.5 164
160.0507 327127.5 25
//
