ACCESSION: MSBNK-ACES_SU-AS000055
RECORD_TITLE: Malaoxon; 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$NAME: Malaoxon
CH$NAME: Diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
CH$COMPOUND_CLASS: Pesticides; Organophosphate Insecticides; Organothiophosphates
CH$FORMULA: C₁₀H₁₉O₇PS
CH$EXACT_MASS: 314.0589
CH$SMILES: O=C(OCC)CC(SP(=O)(OC)OC)C(=O)OCC
CH$IUPAC: InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/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 13.345900
AC$CHROMATOGRAPHY: UOA_RTI 461.9500
AC$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$FOCUSED_ION: BASE_PEAK 203.03911
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0516
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0kdi-9881000000-5376c5b713c9ab6e9615
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  62.96405 44024 227
  69.14714 2966 15
  76.97987 14278 74
  78.95912 174618 900
  78.99567 4313 22
  84.97565 17200 89
  94.93622 8462 44
  102.98592 4213 22
  109.00629 159119 820
  110.00899 4161 21
  125.00098 23865 123
  130.99301 7766 40
  131.01715 11641 60
  156.99635 23863 123
  175.00697 4078 21
  203.03911 193847 999
  203.04999 5880 30
  204.04207 18013 93
  205.03355 5064 26
  212.8972 14363 74
  268.98218 13334 69
  311.15433 3033 16
  311.18674 5155 27
  311.29578 9765 50
  312.974 9999 52
  313.95703 3271 17
  314.16687 4397 23
  315.16074 3025 16
//