ACCESSION: MSBNK-Athens_Univ-AU313309
RECORD_TITLE: Monocrotophos; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3133

CH$NAME: Monocrotophos
CH$NAME: dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄NO₅P
CH$EXACT_MASS: 223.0609592
CH$SMILES: C/C(=C\C(=N\C)\O)/OP(=O)(OC)OC
CH$IUPAC: InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+
CH$LINK: CAS 6923-22-4
CH$LINK: CHEBI 38728
CH$LINK: PUBCHEM CID:5371562
CH$LINK: INCHIKEY KRTSDMXIXPKRQR-AATRIKPKSA-N
CH$LINK: CHEMSPIDER 4522053
CH$LINK: COMPTOX DTXSID9034816

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.666 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0699
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0682
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-004i-0900000000-261d1360f47a3a7abe7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0057 C2H6O3P+ 2 109.0049 7.54
  127.0161 C2H8O4P+ 2 127.0155 4.71
  128.0192 C[13]CH8O4P+ 1 128.0194 -1.25
  129.02 C2H8O3[18]OP+ 1 129.0203 -2.42
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  109.0057 3804 14
  127.0161 261164 999
  128.0192 7320 28
  129.02 2372 9
//