MassBank Record: MSBNK-Keio_Univ-KO003824
ACCESSION: MSBNK-Keio_Univ-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
//