ACCESSION: MSBNK-Eawag-EQ01131606
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zfu-9800000000-6191c16b9ee701183e82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9903 CH2NS+ 1 59.9902 0.42
  62.0237 CH4NO2+ 1 62.0237 0.19
  65.0387 C5H5+ 1 65.0386 1.48
  80.0493 C5H6N+ 1 80.0495 -1.97
  85.9696 C2NOS+ 1 85.9695 0.59
  92.0496 C6H6N+ 1 92.0495 0.84
  93.0573 C6H7N+ 1 93.0573 0.36
  103.9802 C2H2NO2S+ 1 103.9801 0.89
  107.0605 C6H7N2+ 1 107.0604 1.26
  109.0759 C6H9N2+ 1 109.076 -1.42
  118.0526 C7H6N2+ 1 118.0525 0.57
  119.0605 C7H7N2+ 2 119.0604 1.03
  122.006 C6H4NS+ 2 122.0059 0.72
  124.0218 C6H6NS+ 2 124.0215 1.71
  132.0557 C7H6N3+ 2 132.0556 0.89
  134.0714 C7H8N3+ 2 134.0713 1.11
  149.017 C7H5N2S+ 2 149.0168 1.69
  151.0324 C7H7N2S+ 2 151.0324 -0.13
  160.0506 C8H6N3O+ 2 160.0505 0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.9903 9471164 562
  62.0237 3287042.2 195
  65.0387 1050405.5 62
  80.0493 215754.6 12
  85.9696 4945958 293
  92.0496 4863558.5 288
  93.0573 11855476 704
  103.9802 1354078.4 80
  107.0605 824610.1 48
  109.0759 1382652.2 82
  118.0526 6488608 385
  119.0605 1732233 102
  122.006 634404 37
  124.0218 369306.1 21
  132.0557 366292.6 21
  134.0714 1645298.9 97
  149.017 2175646 129
  151.0324 16812238 999
  160.0506 1602165.2 95
//