ACCESSION: MSBNK-Eawag-EQ01133409
RECORD_TITLE: Chinomethionat; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fb9-9100000000-dd2d359d913a2f7a0248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.55
  51.0229 C4H3+ 1 51.0229 -0.14
  53.0387 C4H5+ 1 53.0386 1.59
  63.0229 C5H3+ 1 63.0229 -0.78
  65.0385 C5H5+ 1 65.0386 -0.62
  68.9794 C3HS+ 1 68.9793 0.6
  71.9901 C2H2NS+ 1 71.9902 -1.89
  75.0231 C6H3+ 1 75.0229 2.63
  77.0385 C6H5+ 1 77.0386 -0.43
  78.0339 C5H4N+ 1 78.0338 0.67
  78.0464 C6H6+ 1 78.0464 -0.44
  89.0385 C7H5+ 1 89.0386 -0.69
  90.0464 C7H6+ 1 90.0464 0.23
  92.0496 C6H6N+ 1 92.0495 1.68
  94.0416 C6H6O+ 1 94.0413 3.31
  95.0492 C6H7O+ 1 95.0491 0.32
  96.0444 C5H6NO+ 1 96.0444 0.13
  104.0495 C7H6N+ 1 104.0495 0.7
  105.0447 C6H5N2+ 1 105.0447 -0.62
  109.0105 C6H5S+ 1 109.0106 -1.74
  116.0493 C8H6N+ 1 116.0495 -1.15
  121.0109 C7H5S+ 1 121.0106 2.18
  136.0217 C7H6NS+ 1 136.0215 1.47
  148.0212 C8H6NS+ 1 148.0215 -2.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 91252.2 79
  51.0229 1148133.4 999
  53.0387 155353.8 135
  63.0229 433378.4 377
  65.0385 305504.6 265
  68.9794 216856.2 188
  71.9901 50657.6 44
  75.0231 64871.4 56
  77.0385 912952.2 794
  78.0339 198991.8 173
  78.0464 667572.1 580
  89.0385 720879.8 627
  90.0464 57849.5 50
  92.0496 75506.9 65
  94.0416 48985.5 42
  95.0492 281763.2 245
  96.0444 87624.8 76
  104.0495 138677.6 120
  105.0447 342756.3 298
  109.0105 50591.1 44
  116.0493 32637.9 28
  121.0109 126254.2 109
  136.0217 83218.6 72
  148.0212 60643.9 52
//