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MassBank Record: KO003826

Phosphocholine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003826
RECORD_TITLE: Phosphocholine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0072-9100000000-80e4e45c1a0a5ef016ce
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.800 39604.0 3
  45.000 1539605.5 133
  55.600 34653.5 3
  56.400 257426.0 22
  58.200 495050.0 43
  59.200 297030.0 26
  60.000 1445546.0 125
  70.200 168317.0 15
  71.100 6995056.5 605
  72.700 44554.5 4
  74.000 14851.5 1
  76.900 79208.0 7
  78.400 34653.5 3
  79.900 158416.0 14
  80.900 772278.0 67
  82.800 49505.0 4
  84.100 198020.0 17
  86.300 7321789.5 633
  90.700 29703.0 3
  93.200 34653.5 3
  95.300 24752.5 2
  96.900 39604.0 3
  99.000 11554467.0 999
  102.200 158416.0 14
  104.100 648515.5 56
  105.200 44554.5 4
  106.000 24752.5 2
  124.000 54455.5 5
  125.000 3178221.0 275
  132.800 9901.0 1
  142.800 19802.0 2
  166.400 69307.0 6
//

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