ACCESSION: MSBNK-Eawag-EQ00389106
RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-006t-9200000000-d0c0c317ba34e02eec09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.61
  58.995 C2H3S+ 1 58.995 0.03
  62.0185 C2H6S+ 1 62.0185 -0.06
  71.0127 C3H3O2+ 1 71.0128 -0.09
  78.9943 CH4O2P+ 1 78.9943 -0.28
  86.9898 C3H3OS+ 1 86.9899 -1
  94.9172 PS2+ 1 94.9174 -1.41
  99.0076 C4H3O3+ 1 99.0077 -0.48
  110.9665 CH4O2PS+ 1 110.9664 0.66
  113.0233 C5H5O3+ 1 113.0233 -0.41
  118.9619 C3H3OS2+ 1 118.962 -0.64
  124.982 C2H6O2PS+ 1 124.9821 -0.45
  142.9926 C2H8O3PS+ 1 142.9926 -0.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 1377038 64
  58.995 1206662.2 56
  62.0185 1245750.6 58
  71.0127 8535021 401
  78.9943 9076148 427
  86.9898 1383903.2 65
  94.9172 224740.7 10
  99.0076 21221824 999
  110.9665 469822.3 22
  113.0233 364977.6 17
  118.9619 764985.5 36
  124.982 5016492.5 236
  142.9926 4650051.5 218
//
