MassBank Record: MSBNK-Eawag-EQ01131653
ACCESSION: MSBNK-Eawag-EQ01131653
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-397
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.291 min
MS$FOCUSED_ION: BASE_PEAK 369.0696
MS$FOCUSED_ION: PRECURSOR_M/Z 369.0697
MS$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: splash10-0002-0900000000-9f15b62f64bac876a78e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.976 CNS- 1 57.9757 4.74
117.0459 C7H5N2- 1 117.0458 0.48
132.0567 C7H6N3- 1 132.0567 -0.16
149.0179 C7H5N2S- 2 149.0179 -0.08
158.0359 C8H4N3O- 2 158.036 -0.24
174.0131 C8H4N3S- 2 174.0131 -0.05
204.0777 C10H10N3O2- 1 204.0779 -0.53
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
57.976 38333.6 3
117.0459 151521 13
132.0567 1501848.2 135
149.0179 11048276 999
158.0359 4516061 408
174.0131 174888.9 15
204.0777 842308.6 76
//