ACCESSION: MSBNK-Eawag-EQ00389103
RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3891
CH$NAME: Malathion
CH$NAME: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H19O6PS2
CH$EXACT_MASS: 330.036067
CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
CH$LINK: CAS 121-75-5
CH$LINK: CHEBI 6651
CH$LINK: KEGG D00534
CH$LINK: PUBCHEM CID:4004
CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3864
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-359
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 9.256 min
MS$FOCUSED_ION: BASE_PEAK 331.0434
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0433
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 3.15.1.1
PK$SPLASH: splash10-0002-9400000000-66b2c45e594bb90d96a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0127 C3H3O2+ 1 71.0128 -0.3
  86.9898 C3H3OS+ 1 86.9899 -0.74
  99.0076 C4H3O3+ 1 99.0077 -0.87
  113.0231 C5H5O3+ 1 113.0233 -1.7
  114.9847 C4H3O2S+ 1 114.9848 -1.31
  124.982 C2H6O2PS+ 1 124.9821 -0.76
  127.0388 C6H7O3+ 1 127.039 -1.17
  142.9926 C2H8O3PS+ 1 142.9926 -0.45
  146.993 C5H7OS2+ 2 146.9933 -2.01
  210.9646 C5H8O3PS2+ 1 210.9647 -0.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0127 1114205.6 19
  86.9898 1277363.6 21
  99.0076 58464248 999
  113.0231 1259859.6 21
  114.9847 1088374.8 18
  124.982 14761418 252
  127.0388 6009867.5 102
  142.9926 8313629 142
  146.993 905788.8 15
  210.9646 1822493.9 31
//
