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MassBank Record: KO003824

Phosphocholine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003824
RECORD_TITLE: Phosphocholine; LC-ESI-QQ; MS2; CE:20 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$EXACT_MASS: 184.07387
CH$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: KEGG C00588
CH$LINK: NIKKAJI J215.288F
CH$LINK: PUBCHEM SID:3867
CH$LINK: INCHIKEY YHHSONZFOIEMCP-UHFFFAOYSA-O

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 20 V

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

PK$SPLASH: splash10-001r-4900000000-2fd51d187f11ab05dd9f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  45.000 24752.5 1
  58.200 29703.0 1
  60.000 757426.5 21
  62.100 19802.0 1
  69.300 29703.0 1
  71.000 133663.5 4
  73.100 202970.5 6
  75.900 94059.5 3
  78.000 39604.0 1
  81.300 34653.5 1
  84.300 44554.5 1
  86.200 22306953.0 632
  88.900 99010.0 3
  92.900 19802.0 1
  94.900 19802.0 1
  96.900 69307.0 2
  98.900 524753.0 15
  102.000 985149.5 28
  104.000 574258.0 16
  105.200 133663.5 4
  107.100 49505.0 1
  109.100 34653.5 1
  110.800 54455.5 2
  116.900 84158.5 2
  123.200 391089.5 11
  125.000 13846548.5 392
  135.100 282178.5 8
  139.000 24752.5 1
  143.300 24752.5 1
  149.400 336634.0 10
  151.900 44554.5 1
  166.300 752476.0 21
  167.400 1148516.0 33
  183.100 49505.0 1
  184.200 35247560.0 999
//

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