ACCESSION: MSBNK-Eawag-EQ00389105
RECORD_TITLE: Malathion; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-9300000000-7b16a35a38e2a77fc107
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.75
  58.995 C2H3S+ 1 58.995 -0.68
  62.0184 C2H6S+ 1 62.0185 -1.16
  71.0127 C3H3O2+ 1 71.0128 -0.09
  78.9943 CH4O2P+ 1 78.9943 -0.09
  86.9899 C3H3OS+ 1 86.9899 -0.13
  93.01 C2H6O2P+ 1 93.01 0.51
  99.0076 C4H3O3+ 1 99.0077 -0.48
  110.9665 CH4O2PS+ 1 110.9664 0.53
  113.0235 C5H5O3+ 1 113.0233 1.61
  124.982 C2H6O2PS+ 1 124.9821 -0.51
  128.9773 CH6O3PS+ 1 128.977 2.4
  142.9925 C2H8O3PS+ 1 142.9926 -0.55
  157.0086 C3H10O3PS+ 1 157.0083 1.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 811923.8 19
  58.995 1024272.2 24
  62.0184 1086302.8 25
  71.0127 6436799 152
  78.9943 7731099 182
  86.9899 1774646.2 41
  93.01 609572.6 14
  99.0076 42303408 999
  110.9665 742317.2 17
  113.0235 900555.8 21
  124.982 12470375 294
  128.9773 838880.9 19
  142.9925 9811711 231
  157.0086 751418.6 17
//
