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MassBank Record: KO002505

Betaine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: 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
//

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