MassBank Record: MSBNK-Keio_Univ-KO002505
ACCESSION: MSBNK-Keio_Univ-KO002505
RECORD_TITLE: Betaine; 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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-a2560fc2add75f79eadb
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
41.200 39604.0 1
42.000 163366.5 2
43.100 188119.0 2
44.000 287129.0 3
45.800 74257.5 1
55.300 183168.5 2
56.200 331683.5 3
57.200 118812.0 1
58.100 96990196.0 999
59.200 10633674.0 110
71.600 59406.0 1
73.900 99010.0 1
82.400 69307.0 1
85.100 29703.0 1
88.100 34653.5 1
102.000 54455.5 1
116.900 19802.0 1
117.200 24752.5 1
118.100 405941.0 4
//
system version 2.2.6-SNAPSHOT