MassBank Record: MSBNK-Keio_Univ-KO002503
ACCESSION: MSBNK-Keio_Univ-KO002503
RECORD_TITLE: Betaine; 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 B047
CH$NAME: Betaine
CH$NAME: N,N,N-Trimethylglycine
CH$NAME: Trimethylammonioacetate
CH$NAME: Trimethylaminoacetate
CH$NAME: Glycine betaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: [O-1]C(=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CAS
107-43-7
CH$LINK: CHEBI
17750
CH$LINK: KEGG
C00719
CH$LINK: NIKKAJI
J5.058J
CH$LINK: PUBCHEM
SID:3985
CH$LINK: INCHIKEY
KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8022666
AC$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$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-1900000000-77fbc4a2b76030d53644
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
35.500 14851.5 1
43.100 44554.5 1
44.400 44554.5 1
45.400 24752.5 1
45.900 351485.5 1
50.100 118812.0 1
55.000 772278.0 2
56.900 39604.0 1
58.100 10094069.5 27
59.100 35475283.0 94
72.000 163366.5 1
72.900 54455.5 1
73.900 198020.0 1
83.300 2123764.5 6
86.100 59406.0 1
90.200 168317.0 1
100.200 217822.0 1
101.200 2069309.0 5
102.000 420792.5 1
102.800 336634.0 1
117.600 12816844.5 34
118.200 378015229.5 999
147.900 34653.5 1
//
system version 2.2.6-SNAPSHOT