ACCESSION: MSBNK-Eawag-EQ311401
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 15; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.0238
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0234
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$SPLASH: splash10-004i-0910000000-7d019e534c9c278e4b8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0386 C7H5+ 1 89.0386 -0.19
  90.0463 C7H6+ 1 90.0464 -0.68
  94.9891 CH4O3P+ 2 94.9893 -1.13
  98.9996 C5H4Cl+ 2 98.9996 -0.45
  107.0492 C7H7O+ 1 107.0491 0.46
  117.0699 C9H9+ 1 117.0699 -0.14
  121.0648 C8H9O+ 1 121.0648 -0.09
  125.0153 C7H6Cl+ 2 125.0153 0.69
  127.0154 C2H8O4P+ 2 127.0155 -0.25
  135.0804 C9H11O+ 1 135.0804 -0.01
  139.0309 C8H8Cl+ 2 139.0309 0.11
  143.0259 C7H8ClO+ 2 143.0258 0.5
  145.0263 C2H10O5P+ 1 145.026 1.68
  185.0359 C8H10O3P+ 2 185.0362 -1.5
  215.0468 C9H12O4P+ 1 215.0468 0.32
  218.9972 C8H9ClO3P+ 1 218.9972 -0.11
  237.0078 C8H11ClO4P+ 1 237.0078 -0.04
  251.0236 C9H13ClO4P+ 1 251.0234 0.56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  89.0386 5931358.3 19
  90.0463 487659.7 1
  94.9891 447405.4 1
  98.9996 751060.7 2
  107.0492 795140.2 2
  117.0699 566667.6 1
  121.0648 1473833.5 4
  125.0153 153336409.1 507
  127.0154 302075250.4 999
  135.0804 3182320.7 10
  139.0309 498502.3 1
  143.0259 2107298.5 6
  145.0263 952378.8 3
  185.0359 1201840.2 3
  215.0468 29608045.6 97
  218.9972 1136116.2 3
  237.0078 568429.8 1
  251.0236 37403159.6 123
//