ACCESSION: MSBNK-EPA-ENTACT_AGILENT001704
RECORD_TITLE: Octylphosphonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Octylphosphonic acid
CH$NAME: DTXSID3044679
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₉O₃P
CH$EXACT_MASS: 194.107180963
CH$SMILES: CCCCCCCCP(O)(O)=O
CH$IUPAC: InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)
CH$LINK: CAS 4724-48-5
CH$LINK: INCHIKEY NJGCRMAPOWGWMW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:78452

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 193.0999045113
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-62f44be613b4665d159e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  62.964139 6.842378 68
  78.959054 100.000003 999
  78.995439 1.807483 18
  79.966879 9.363748 93
  93.982529 1.923215 19
//