ACCESSION: MSBNK-ACES_SU-AS000056
RECORD_TITLE: Malathion; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Malathion
CH$NAME: Diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CH$COMPOUND_CLASS: Pesticides; Organophosphate Insecticides; Organothiophosphates
CH$FORMULA: C₁₀H₁₉O₆PS₂
CH$EXACT_MASS: 330.0361
CH$SMILES: O=C(OCC)CC(SP(=S)(OC)OC)C(=O)OCC
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.219600
AC$CHROMATOGRAPHY: UOA_RTI 626.9500
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 94.93628
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0290
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-006x-9613000000-23751653c540eb72340a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  62.96422 18228 50
  63.96257 9039 25
  78.94138 14273 39
  78.95908 93426 256
  84.9756 4385 12
  92.996 10100 28
  94.93628 364191 999
  96.93216 8825 24
  109.96001 8840 24
  118.9924 3065 8
  124.98308 349664 959
  125.98709 5819 16
  126.97905 9391 26
  130.9929 9088 25
  156.99649 3683 10
  203.03893 34939 96
  204.98964 3263 9
  208.98486 6042 17
  212.17192 3926 11
  212.18643 10306 28
  289.07516 9561 26
  290.07758 3164 9
  310.99274 3313 9
  327.04553 4200 12
  329.09308 7899 22
  330.09915 9737 27
  330.97968 172518 473
  330.99908 22302 61
  332.08047 4941 14
//