ACCESSION: MSBNK-Eawag-EQ01133406
RECORD_TITLE: Chinomethionat; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-e75e3bdbd072910b31d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.51
  77.0386 C6H5+ 1 77.0386 -0.03
  78.0465 C6H6+ 1 78.0464 1.12
  89.0387 C7H5+ 1 89.0386 1.71
  90.0465 C7H6+ 1 90.0464 0.57
  91.054 C7H7+ 1 91.0542 -2.07
  95.0492 C6H7O+ 1 95.0491 0.24
  104.0495 C7H6N+ 1 104.0495 0.19
  105.0447 C6H5N2+ 1 105.0447 0.18
  105.0577 C7H7N+ 1 105.0573 3.93
  109.0111 C6H5S+ 1 109.0106 4.07
  116.0494 C8H6N+ 1 116.0495 -0.56
  117.0576 C8H7N+ 1 117.0573 2.67
  119.0601 C7H7N2+ 1 119.0604 -1.91
  121.0108 C7H5S+ 1 121.0106 1.17
  122.0181 C7H6S+ 1 122.0185 -3.27
  129.0452 C8H5N2+ 1 129.0447 3.41
  131.0603 C8H7N2+ 1 131.0604 -0.36
  136.0216 C7H6NS+ 1 136.0215 0.58
  143.0605 C9H7N2+ 1 143.0604 0.8
  148.0216 C8H6NS+ 1 148.0215 0.41
  149.0294 C8H7NS+ 1 149.0294 0.11
  163.0325 C8H7N2S+ 1 163.0324 0.11
  174.0249 C9H6N2S+ 1 174.0246 1.56
  175.0325 C9H7N2S+ 1 175.0324 0.08
  207.0047 C9H7N2S2+ 1 207.0045 0.81
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0386 43606.2 6
  77.0386 322235 49
  78.0465 90339.3 13
  89.0387 96948.7 15
  90.0465 58081.7 8
  91.054 84774.3 13
  95.0492 97047.5 15
  104.0495 1228660.6 190
  105.0447 188715.2 29
  105.0577 44640.8 6
  109.0111 52099.8 8
  116.0494 247365 38
  117.0576 65406.5 10
  119.0601 56409.9 8
  121.0108 445814.7 69
  122.0181 38357 5
  129.0452 50339 7
  131.0603 234787.6 36
  136.0216 2059046.2 318
  143.0605 101684.7 15
  148.0216 519931.6 80
  149.0294 977662.9 151
  163.0325 6453294.5 999
  174.0249 120894.9 18
  175.0325 57173.3 8
  207.0047 998407.8 154
//