ACCESSION: MSBNK-Eawag-EQ01133407
RECORD_TITLE: Chinomethionat; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-002r-5900000000-aa5772a347d8f9402f9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.67
  53.0386 C4H5+ 1 53.0386 0.01
  63.0232 C5H3+ 1 63.0229 3.7
  65.0385 C5H5+ 1 65.0386 -1.44
  68.9795 C3HS+ 1 68.9793 2.92
  77.0385 C6H5+ 1 77.0386 -0.63
  78.0339 C5H4N+ 1 78.0338 1.26
  78.0464 C6H6+ 1 78.0464 0.05
  89.0386 C7H5+ 1 89.0386 0.08
  90.0465 C7H6+ 1 90.0464 1.42
  91.0545 C7H7+ 1 91.0542 3.29
  92.0497 C6H6N+ 1 92.0495 2.01
  95.0492 C6H7O+ 1 95.0491 0.88
  104.0496 C7H6N+ 1 104.0495 0.77
  105.0448 C6H5N2+ 1 105.0447 0.32
  105.0577 C7H7N+ 1 105.0573 3.57
  109.0106 C6H5S+ 1 109.0106 -0.69
  116.0496 C8H6N+ 1 116.0495 1.41
  117.0576 C8H7N+ 1 117.0573 2.15
  121.0109 C7H5S+ 1 121.0106 2.24
  129.0449 C8H5N2+ 1 129.0447 1.04
  136.0216 C7H6NS+ 1 136.0215 0.35
  148.0219 C8H6NS+ 1 148.0215 2.06
  149.0295 C8H7NS+ 1 149.0294 0.62
  163.0325 C8H7N2S+ 1 163.0324 0.48
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0231 53292.8 34
  53.0386 117311.6 75
  63.0232 48146.5 30
  65.0385 64993.4 41
  68.9795 46075.8 29
  77.0385 677722.1 436
  78.0339 131612.8 84
  78.0464 402867.2 259
  89.0386 360893.5 232
  90.0465 99338.4 63
  91.0545 107064.4 68
  92.0497 145494.4 93
  95.0492 288907.2 185
  104.0496 668150.4 430
  105.0448 308647.6 198
  105.0577 40203.3 25
  109.0106 185292.4 119
  116.0496 193153.2 124
  117.0576 56259 36
  121.0109 316813.7 203
  129.0449 55298 35
  136.0216 1551813.5 999
  148.0219 225972.3 145
  149.0295 104365.4 67
  163.0325 813253.9 523
//