MassBank Record: MSBNK-Keio_Univ-KO003825
ACCESSION: MSBNK-Keio_Univ-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
//