ACCESSION: MSBNK-Keio_Univ-KO002506
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-27bbb5f9642306216a0b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  11.200 79208.0 2
  41.500 54455.5 1
  42.100 425743.0 11
  43.100 554456.0 14
  43.900 267327.0 7
  45.300 14851.5 1
  56.200 366337.0 9
  58.300 40292119.5 999
  59.100 851486.0 21
  60.600 19802.0 1
  164.200 14851.5 1
//