ACCESSION: MSBNK-Eawag-EQ01131601
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0fc0-0697000000-ff1d7d1c24dca7a37307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0324 C7H7N2S+ 1 151.0324 -0.63
  194.0386 C8H8N3OS+ 2 194.0383 1.58
  206.0922 C10H12N3O2+ 1 206.0924 -1.18
  223.0534 C10H11N2O2S+ 2 223.0536 -0.95
  235.9951 C9H6N3OS2+ 2 235.9947 1.58
  240.0802 C10H14N3O2S+ 1 240.0801 0.5
  265.0762 C11H13N4O2S+ 2 265.0754 3.25
  279.001 C10H7N4O2S2+ 2 279.0005 1.76
  282.0365 C11H12N3O2S2+ 2 282.0365 -0.02
  291.0545 C12H11N4O3S+ 1 291.0546 -0.4
  325.0424 C12H13N4O3S2+ 2 325.0424 0.21
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  151.0324 19523856 848
  194.0386 436617.6 18
  206.0922 1653999 71
  223.0534 502556.7 21
  235.9951 1326589.1 57
  240.0802 10812525 469
  265.0762 928033 40
  279.001 328866.4 14
  282.0365 13101815 569
  291.0545 357714.9 15
  325.0424 22988702 999
//