MassBank MassBank Search Contents Download

MassBank Record: EQ311404

Heptenophos; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ311404
RECORD_TITLE: Heptenophos; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-2900000000-967df6d47afe57f92920
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0465 C5H6+ 1 66.0464 1.04
  72.9839 C3H2Cl+ 2 72.984 -0.06
  74.9996 C3H4Cl+ 2 74.9996 0.34
  78.9943 CH4O2P+ 2 78.9943 0.1
  79.0542 C6H7+ 1 79.0542 0.17
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0464 C7H6+ 1 90.0464 -0.35
  91.0542 C7H7+ 1 91.0542 0.04
  94.9891 CH4O3P+ 2 94.9893 -1.76
  95.0491 C6H7O+ 1 95.0491 -0.64
  98.9996 C5H4Cl+ 2 98.9996 -0.04
  103.0543 C8H7+ 1 103.0542 0.52
  105.0699 C8H9+ 1 105.0699 0.13
  112.9998 CH6O4P+ 2 112.9998 -0.28
  121.0647 C8H9O+ 1 121.0648 -0.84
  125.0153 C7H6Cl+ 2 125.0153 0.53
  127.0154 C2H8O4P+ 2 127.0155 -0.25
  145.0262 C2H10O5P+ 1 145.026 1.4
  203.974 C7H6ClO3P+ 1 203.9738 1.32
  218.9975 C8H9ClO3P+ 1 218.9972 1.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0229 2467732.4 8
  65.0386 1334030.1 4
  66.0465 606565.6 2
  72.9839 1028764.9 3
  74.9996 600726.7 2
  78.9943 2639716.8 9
  79.0542 624645.8 2
  89.0386 60805386.6 214
  90.0464 11613988.1 41
  91.0542 969113 3
  94.9891 441642.2 1
  95.0491 372700.5 1
  98.9996 26882602 94
  103.0543 444503.6 1
  105.0699 455658.8 1
  112.9998 12209656.9 43
  121.0647 692416.3 2
  125.0153 126006003.7 445
  127.0154 282734075.8 999
  145.0262 1017857.9 3
  203.974 849025.6 2
  218.9975 530343.2 1
//

system version 2.1.10
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium