MassBank Record: MSBNK-Keio_Univ-KO003827
ACCESSION: MSBNK-Keio_Univ-KO003827
RECORD_TITLE: Phosphocholine; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006t-9000000000-347eed4168ee48195753
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
44.900 1168318.0 263
56.200 653466.0 147
58.200 772278.0 174
59.000 217822.0 49
60.200 514852.0 116
70.200 212871.5 48
71.000 3509904.5 789
73.000 29703.0 7
77.300 64356.5 14
80.900 1851487.0 416
83.900 54455.5 12
86.300 1024753.5 230
90.600 29703.0 7
99.000 4445549.0 999
125.200 143564.5 32
//