ACCESSION: MSBNK-Eawag-EQ01133403
RECORD_TITLE: Chinomethionat; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-31425d3a820136805a3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0606 C8H7N2+ 1 131.0604 1.97
  149.0298 C8H7NS+ 1 149.0294 2.67
  163.0325 C8H7N2S+ 1 163.0324 0.39
  175.0325 C9H7N2S+ 1 175.0324 0.26
  207.0045 C9H7N2S2+ 1 207.0045 0
  235 C10H7N2OS2+ 1 234.9994 2.48
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  131.0606 66303 3
  149.0298 174678 8
  163.0325 1148345.9 56
  175.0325 182005.9 8
  207.0045 20323556 999
  235 224472 11
//