ACCESSION: MSBNK-Eawag-EQ01133405
RECORD_TITLE: Chinomethionat; LC-ESI-QFT; MS2; CE: 75%; 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 11334

CH$NAME: Chinomethionat
CH$NAME: 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆N₂OS₂
CH$EXACT_MASS: 233.9922
CH$SMILES: CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3
CH$IUPAC: InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3
CH$LINK: CAS 2439-01-2
CH$LINK: CHEBI 34620
CH$LINK: KEGG C14514
CH$LINK: PUBCHEM CID:17109
CH$LINK: INCHIKEY FBQQHUGEACOBDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16193

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-261
AC$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 12.419 min

MS$FOCUSED_ION: BASE_PEAK 234.9995
MS$FOCUSED_ION: PRECURSOR_M/Z 234.9994
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$SPLASH: splash10-08fr-0930000000-6b9fde969d11ef483c20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.53
  89.0386 C7H5+ 1 89.0386 0.77
  104.0495 C7H6N+ 1 104.0495 0.48
  116.0495 C8H6N+ 1 116.0495 0.09
  121.0104 C7H5S+ 1 121.0106 -2.17
  131.0605 C8H7N2+ 1 131.0604 0.8
  136.0215 C7H6NS+ 1 136.0215 -0.21
  143.0603 C9H7N2+ 1 143.0604 -0.37
  148.0215 C8H6NS+ 1 148.0215 -0.11
  149.0294 C8H7NS+ 1 149.0294 0.42
  163.0324 C8H7N2S+ 1 163.0324 0.02
  174.0251 C9H6N2S+ 1 174.0246 2.78
  175.0327 C9H7N2S+ 1 175.0324 1.65
  191.981 C8H4N2S2+ 1 191.981 -0.4
  207.0046 C9H7N2S2+ 1 207.0045 0.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 54098.4 7
  89.0386 49737.1 6
  104.0495 694886.7 90
  116.0495 87445 11
  121.0104 186916.5 24
  131.0605 378111 49
  136.0215 699460.2 91
  143.0603 103022.1 13
  148.0215 303510 39
  149.0294 1129533 147
  163.0324 7645449.5 999
  174.0251 72984.7 9
  175.0327 143121.7 18
  191.981 46684.3 6
  207.0046 3884983.8 507
//