ACCESSION: MSBNK-Eawag-EQ311402
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-004i-0900000000-e1d326ee0cd51fd63f7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9943 CH4O2P+ 2 78.9943 -0.66
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0463 C7H6+ 1 90.0464 -1.13
  94.9892 CH4O3P+ 2 94.9893 -0.92
  98.9841 H4O4P+ 2 98.9842 -0.42
  98.9996 C5H4Cl+ 2 98.9996 -0.35
  105.07 C8H9+ 1 105.0699 1.36
  107.0491 C7H7O+ 1 107.0491 -0.67
  112.9999 CH6O4P+ 2 112.9998 0.52
  121.0647 C8H9O+ 1 121.0648 -0.75
  125.0153 C7H6Cl+ 2 125.0153 0.69
  127.0154 C2H8O4P+ 2 127.0155 -0.49
  135.0804 C9H11O+ 1 135.0804 -0.08
  139.0309 C8H8Cl+ 2 139.0309 0.04
  143.0258 C7H8ClO+ 2 143.0258 -0.41
  145.0261 C2H10O5P+ 1 145.026 0.71
  183.0209 C9H8ClO2+ 2 183.0207 0.85
  185.0362 C8H10O3P+ 2 185.0362 0.23
  197.0365 C9H10O3P+ 1 197.0362 1.64
  215.0468 C9H12O4P+ 1 215.0468 0.22
  218.9971 C8H9ClO3P+ 1 218.9972 -0.8
  237.0077 C8H11ClO4P+ 1 237.0078 -0.38
  251.0236 C9H13ClO4P+ 1 251.0234 0.44
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  78.9943 440881.7 1
  89.0386 18319215.8 54
  90.0463 843302.2 2
  94.9892 421308.9 1
  98.9841 407527.2 1
  98.9996 2601064.7 7
  105.07 341367.4 1
  107.0491 656679.3 1
  112.9999 1018491.3 3
  121.0647 1741950.9 5
  125.0153 176178283.1 523
  127.0154 336409039.3 999
  135.0804 2329853 6
  139.0309 458053.9 1
  143.0258 709686.6 2
  145.0261 1547183.2 4
  183.0209 395385.3 1
  185.0362 1139168.6 3
  197.0365 386722.2 1
  215.0468 9335970.1 27
  218.9971 1340995.1 3
  237.0077 661544 1
  251.0236 7348798 21
//