ACCESSION: MSBNK-Eawag-EQ311453
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3114

CH$NAME: Heptenophos
CH$NAME: (6-chloranyl-7-bicyclo[3.2.0]hepta-3,6-dienyl) dimethyl phosphate
CH$NAME: Ragadan
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂ClO₄P
CH$EXACT_MASS: 250.01617
CH$SMILES: COP(=O)(OC)OC1=C(Cl)C2C=CCC12
CH$IUPAC: InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3
CH$LINK: CAS 23560-59-0
CH$LINK: CHEBI 38693
CH$LINK: PUBCHEM CID:62773
CH$LINK: INCHIKEY GBAWQJNHVWMTLU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56515
CH$LINK: COMPTOX DTXSID5042037

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0311
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0089
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-001i-0910000000-e76000654c032bb54e2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0087 C4H5Cl- 2 88.0085 2.2
  93.0345 C6H5O- 1 93.0346 -0.95
  131.0137 C8H3O2- 1 131.0139 -1.55
  159.0084 C9H3O3- 1 159.0088 -2.63
  175.0204 C6H9ClN2P- 1 175.0197 3.91
  203.0153 C7H9ClN2OP- 1 203.0147 3.15
  203.0348 C7H10NO4P- 2 203.0353 -2.23
  221.0253 C7H11ClN2O2P- 1 221.0252 0.34
  231.0293 C8H10NO5P- 2 231.0302 -3.76
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  88.0087 1060.2 36
  93.0345 2648.3 90
  131.0137 29380.9 999
  159.0084 736.4 25
  175.0204 8166.1 277
  203.0153 1314.9 44
  203.0348 900.6 30
  221.0253 1286.4 43
  231.0293 1045.5 35
//