MassBank Record: KO003823

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Phosphocholine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003823
RECORD_TITLE: Phosphocholine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P074

CH$NAME: Phosphorylcholine
CH$NAME: O-Phosphocholine
CH$NAME: Choline phosphate
CH$NAME: Phosphocholine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H15NO4P+
CH$EXACT_MASS: 184.07386999999999943611328490078449249267578125
CH$SMILES: C[N+1](C)(C)CCOP(O)(O)=O
CH$IUPAC: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
CH$LINK: CAS 107-73-3
CH$LINK: CHEBI 18132
CH$LINK: INCHIKEY YHHSONZFOIEMCP-UHFFFAOYSA-O
CH$LINK: KEGG C00588
CH$LINK: NIKKAJI J215.288F
CH$LINK: PUBCHEM SID:3867

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-1dbd5123486fc544909b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.800 39604.0 1
  71.200 34653.5 1
  72.800 14851.5 1
  76.200 29703.0 1
  77.200 34653.5 1
  77.900 64356.5 1
  84.000 14851.5 1
  85.900 455446.0 3
  93.100 123762.5 1
  94.900 74257.5 1
  98.100 19802.0 1
  99.800 19802.0 1
  102.100 113861.5 1
  103.000 29703.0 1
  105.000 54455.5 1
  106.700 69307.0 1
  109.000 24752.5 1
  120.300 34653.5 1
  122.700 69307.0 1
  123.300 420792.5 3
  124.000 1069308.0 8
  124.900 504951.0 4
  133.900 24752.5 1
  135.200 826733.5 6
  137.100 29703.0 1
  148.000 54455.5 1
  149.400 297030.0 2
  152.200 876238.5 6
  166.100 103960.5 1
  167.100 3717825.5 27
  184.200 135524888.0 999
//