ACCESSION: MSBNK-ACES_SU-AS000121
RECORD_TITLE: Methamidophos; 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$NAME: Methamidophos
CH$NAME: 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: Pesticides; Organophosphate Insecticides; Organothiophosphorus Compounds
CH$FORMULA: C₂H₈NO₂PS
CH$EXACT_MASS: 141.0013
CH$SMILES: O=P(OC)(SC)N
CH$IUPAC: InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)

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 POSITIVE
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 4.476000
AC$CHROMATOGRAPHY: UOA_RTI 16.5800
AC$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$FOCUSED_ION: BASE_PEAK 128.04538
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0087
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03dl-0900000000-b0ad10dcc591d1e293be
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.48097 5179 18
  63.99403 1625 6
  63.99486 7748 27
  78.99433 15451 54
  109.98254 5747 20
  112.01599 283234 999
  114.60333 3898 14
  124.03926 4138 15
  127.99315 6850 24
  129.68582 3931 14
  139.83224 6032 21
  142.00917 54212 191
  142.05006 9922 35
  142.08643 6855 24
  142.1228 11749 41
  142.15919 13866 49
  142.99274 103681 366
//