ACCESSION: MSBNK-Eawag-EQ311406
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-004i-8900000000-5fcc0f2358954c999a05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.14
  63.023 C5H3+ 1 63.0229 0.53
  64.0308 C5H4+ 1 64.0308 0.6
  64.9786 H2O2P+ 2 64.9787 -0.81
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.43
  72.9839 C3H2Cl+ 2 72.984 -0.33
  74.9996 C3H4Cl+ 2 74.9996 0.48
  78.9944 CH4O2P+ 2 78.9943 0.35
  79.0542 C6H7+ 1 79.0542 0.04
  89.0386 C7H5+ 1 89.0386 0.04
  90.0464 C7H6+ 1 90.0464 -0.35
  91.0541 C7H7+ 1 91.0542 -0.95
  94.989 CH4O3P+ 2 94.9893 -2.6
  95.0491 C6H7O+ 1 95.0491 0.09
  96.9605 CH3ClOP+ 1 96.9605 0.36
  96.9839 C5H2Cl+ 2 96.984 -0.25
  97.0049 CH6O3P+ 2 97.0049 -0.38
  98.9996 C5H4Cl+ 2 98.9996 0.36
  103.0541 C8H7+ 1 103.0542 -0.84
  112.9998 CH6O4P+ 2 112.9998 -0.02
  125.0153 C7H6Cl+ 2 125.0153 0.37
  127.0155 C2H8O4P+ 2 127.0155 -0.01
  131.0106 CH8O5P+ 1 131.0104 1.48
  145.0262 C2H10O5P+ 1 145.026 0.99
  202.9659 C7H5ClO3P+ 1 202.9659 -0.37
  203.9742 C7H6ClO3P+ 1 203.9738 2.16
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  62.0151 1229498.9 8
  63.023 15752937.3 103
  64.0308 272217.2 1
  64.9786 1123382.8 7
  65.0386 5196077 34
  66.0464 1919728 12
  72.9839 7639670.4 50
  74.9996 2742221.9 18
  78.9944 9967570.5 65
  79.0542 635663.9 4
  89.0386 89525497.6 589
  90.0464 33785386.2 222
  91.0541 1010770.6 6
  94.989 164676 1
  95.0491 912506.8 6
  96.9605 167522.6 1
  96.9839 806209.4 5
  97.0049 920960.4 6
  98.9996 52659591.6 346
  103.0541 159123 1
  112.9998 41862246.9 275
  125.0153 37339736.9 246
  127.0155 151614943 999
  131.0106 467742.2 3
  145.0262 498975.7 3
  202.9659 643629.3 4
  203.9742 176159.2 1
//