MassBank Record: MSBNK-Keio_Univ-KO003020
ACCESSION: MSBNK-Keio_Univ-KO003020
RECORD_TITLE: sn-Glycero-3-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0920000000-d31fc55790d0a9422b4c
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
56.900 59406.0 1
71.200 59406.0 1
78.400 44554.5 1
83.200 84158.5 1
85.000 64356.5 1
85.900 1376239.0 20
97.000 108911.0 2
99.200 178218.0 3
101.000 39604.0 1
103.100 19802.0 1
104.100 68470365.5 999
104.900 34653.5 1
113.200 29703.0 1
119.400 19802.0 1
123.100 34653.5 1
125.100 2272279.5 33
127.300 24752.5 1
133.200 19802.0 1
135.000 44554.5 1
138.800 24752.5 1
149.000 44554.5 1
152.300 990100.0 14
154.000 14851.5 1
162.000 19802.0 1
163.200 59406.0 1
163.800 24752.5 1
165.100 84158.5 1
166.200 193069.5 3
173.100 24752.5 1
181.000 143564.5 2
184.100 2599012.5 38
190.300 24752.5 1
199.300 554456.0 8
205.200 64356.5 1
207.000 24752.5 1
209.100 49505.0 1
223.400 346535.0 5
240.100 277228.0 4
241.600 237624.0 3
258.300 22564379.0 329
//
system version 2.2.8-SNAPSHOT