ACCESSION: MSBNK-Eawag-EQ00389104
RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-9500000000-0f2c550ec6e917391f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0127 C3H3O2+ 1 71.0128 -0.09
  78.9943 CH4O2P+ 1 78.9943 0.01
  86.9899 C3H3OS+ 1 86.9899 -0.3
  99.0076 C4H3O3+ 1 99.0077 -0.64
  113.0231 C5H5O3+ 1 113.0233 -2.3
  114.9846 C4H3O2S+ 1 114.9848 -1.58
  118.9618 C3H3OS2+ 1 118.962 -1.54
  124.982 C2H6O2PS+ 1 124.9821 -0.33
  127.0393 C6H7O3+ 1 127.039 2.79
  128.9772 CH6O3PS+ 1 128.977 1.46
  142.9925 C2H8O3PS+ 1 142.9926 -0.55
  157.0079 C3H10O3PS+ 1 157.0083 -2.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0127 2953271.8 52
  78.9943 3600312.2 63
  86.9899 1865001.9 32
  99.0076 56469044 999
  113.0231 1316164.9 23
  114.9846 859924.8 15
  118.9618 1171389 20
  124.982 18477224 326
  127.0393 788706.7 13
  128.9772 696897.8 12
  142.9925 12684710 224
  157.0079 1012619.5 17
//
