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MassBank Record: KO003825

Phosphocholine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003825
RECORD_TITLE: Phosphocholine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-002r-9600000000-57b8ad3f9f3c91e92bdf
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  45.000 480198.5 22
  57.200 34653.5 2
  58.000 84158.5 4
  59.000 148515.0 7
  60.100 1509902.5 70
  69.700 34653.5 2
  70.900 3004953.5 140
  72.900 173267.5 8
  80.000 79208.0 4
  81.100 143564.5 7
  82.800 64356.5 3
  84.100 168317.0 8
  86.200 21396061.0 999
  91.000 49505.0 2
  92.900 103960.5 5
  95.300 69307.0 3
  97.300 59406.0 3
  98.900 7569314.5 353
  101.900 633664.0 30
  104.100 1257427.0 59
  105.000 84158.5 4
  106.800 69307.0 3
  111.100 69307.0 3
  117.300 79208.0 4
  121.300 69307.0 3
  123.300 227723.0 11
  124.200 306931.0 14
  125.000 18866355.5 881
  131.300 39604.0 2
  133.000 39604.0 2
  139.200 14851.5 1
  143.200 49505.0 2
  148.900 99010.0 5
  151.200 94059.5 4
  166.400 673268.0 31
  167.200 153465.5 7
  184.200 871288.0 41
//

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