MassBank Record: KO002506

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Betaine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID8022666
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: KEGG C00719
CH$LINK: NIKKAJI J5.058J
CH$LINK: PUBCHEM SID:3985

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.
  11.2 79208.0 2.0
  41.5 54455.5 1.0
  42.1 425743.0 11.0
  43.1 554456.0 14.0
  43.9 267327.0 7.0
  45.3 14851.5 1.0
  56.2 366337.0 9.0
  58.3 4.02921E7 999.0
  59.1 851486.0 21.0
  60.6 19802.0 1.0
  164.2 14851.5 1.0
//