ACCESSION: MSBNK-Eawag-EQ01133408
RECORD_TITLE: Chinomethionat; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004r-9300000000-cbcddad02688fce65858
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.78
  51.0229 C4H3+ 1 51.0229 0.46
  53.0386 C4H5+ 1 53.0386 -0.28
  63.0229 C5H3+ 1 63.0229 -0.41
  65.0386 C5H5+ 1 65.0386 0.56
  68.9794 C3HS+ 1 68.9793 0.38
  71.9902 C2H2NS+ 1 71.9902 -0.94
  77.0386 C6H5+ 1 77.0386 0.37
  78.0339 C5H4N+ 1 78.0338 0.96
  78.0464 C6H6+ 1 78.0464 -0.05
  89.0386 C7H5+ 1 89.0386 0.34
  90.0463 C7H6+ 1 90.0464 -1.12
  91.0543 C7H7+ 1 91.0542 0.44
  92.0495 C6H6N+ 1 92.0495 -0.14
  94.0415 C6H6O+ 1 94.0413 2.01
  95.0492 C6H7O+ 1 95.0491 0.4
  96.0445 C5H6NO+ 1 96.0444 0.93
  104.0494 C7H6N+ 1 104.0495 -0.4
  105.0448 C6H5N2+ 1 105.0447 0.98
  109.0106 C6H5S+ 1 109.0106 -0.06
  116.0495 C8H6N+ 1 116.0495 -0.04
  117.0575 C8H7N+ 1 117.0573 1.89
  119.0603 C7H7N2+ 1 119.0604 -0.63
  121.0107 C7H5S+ 1 121.0106 0.54
  136.0216 C7H6NS+ 1 136.0215 0.13
  148.0216 C8H6NS+ 1 148.0215 0.61
  163.0324 C8H7N2S+ 1 163.0324 -0.54
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.0151 84327.1 36
  51.0229 875543.6 383
  53.0386 281002.6 123
  63.0229 320814 140
  65.0386 400036.6 175
  68.9794 272414.4 119
  71.9902 63714.2 27
  77.0386 2281472.8 999
  78.0339 447415.7 195
  78.0464 1265664.6 554
  89.0386 1208434.9 529
  90.0463 195818.1 85
  91.0543 199665.7 87
  92.0495 354753.9 155
  94.0415 112767.6 49
  95.0492 655559.4 287
  96.0445 154410.2 67
  104.0494 611473.8 267
  105.0448 830199.1 363
  109.0106 324620.8 142
  116.0495 185903.3 81
  117.0575 65738.2 28
  119.0603 80814.5 35
  121.0107 422868.8 185
  136.0216 1055425.6 462
  148.0216 248191.5 108
  163.0324 114979.6 50
//