MassBank Record: MSBNK-Keio_Univ-KO003022
ACCESSION: MSBNK-Keio_Univ-KO003022
RECORD_TITLE: sn-Glycero-3-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 G069
CH$NAME: Glycerophosphorylcholine
CH$NAME: Glycerophosphocholine
CH$NAME: sn-Glycero-3-phosphocholine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H21NO6P+
CH$EXACT_MASS: 258.11065
CH$SMILES: OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
CH$LINK: CHEBI
16870
CH$LINK: KEGG
C00670
CH$LINK: PUBCHEM
SID:3939
CH$LINK: INCHIKEY
SUHOQUVVVLNYQR-MRVPVSSYSA-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 259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ug0-5900000000-700cbcac9d7f2288ebf3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
44.800 262376.5 14
55.100 39604.0 2
57.000 311881.5 17
58.100 84158.5 5
59.100 79208.0 4
60.100 2836636.5 155
69.200 103960.5 6
69.400 54455.5 3
70.900 1282179.5 70
73.000 44554.5 2
75.200 69307.0 4
79.900 34653.5 2
81.200 39604.0 2
86.200 12584171.0 686
89.200 34653.5 2
90.800 29703.0 2
92.400 34653.5 2
98.900 3321785.5 181
104.100 18326751.0 999
106.700 59406.0 3
114.100 29703.0 2
116.800 29703.0 2
125.000 13970311.0 762
135.300 668317.5 36
142.900 39604.0 2
149.300 69307.0 4
152.100 143564.5 8
166.200 1336635.0 73
181.000 24752.5 1
184.100 1074258.5 59
191.100 44554.5 2
207.100 79208.0 4
209.200 24752.5 1
//