MassBank Record: MSBNK-Keio_Univ-KO002180
ACCESSION: MSBNK-Keio_Univ-KO002180
RECORD_TITLE: Acetylcholine; LC-ESI-QQ; MS2; CE:30 V; M+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A060
CH$NAME: Acetylcholine
CH$NAME: O-Acetylcholine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H16NO2+
CH$EXACT_MASS: 146.11810
CH$SMILES: CC(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
CH$LINK: CAS
51-84-3
CH$LINK: CHEBI
15355
CH$LINK: CHEMPDB ACH
CH$LINK: KEGG
C01996
CH$LINK: NIKKAJI
J4.127K
CH$LINK: PUBCHEM
SID:5093
CH$LINK: INCHIKEY
OIPILFWXSMYKGL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8075334
AC$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$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-000i-9000000000-eb7d66198d7674cbbd2a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
43.200 5113866.5 71
44.700 39604.0 1
55.300 138614.0 2
57.200 39604.0 1
58.100 54455.5 1
58.900 99010.0 1
60.100 1782180.0 25
61.000 24752.5 1
69.100 202970.5 3
71.300 212871.5 3
72.200 29703.0 1
76.900 29703.0 1
80.900 29703.0 1
83.100 143564.5 2
84.400 24752.5 1
85.400 39604.0 1
86.000 292079.5 4
87.200 72282250.5 999
94.700 9901.0 1
104.100 49505.0 1
114.200 34653.5 1
128.200 14851.5 1
146.400 59406.0 1
//
system version 2.2.6-SNAPSHOT