ACCESSION: MSBNK-Keio_Univ-KO002500
RECORD_TITLE: Betaine aldehyde; LC-ESI-QQ; MS2; CE:30 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 B044

CH$NAME: Betaine aldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂NO⁺
CH$EXACT_MASS: 102.09189
CH$SMILES: O=CC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
CH$LINK: CAS 7418-61-3
CH$LINK: CHEBI 15710
CH$LINK: CHEMPDB BTL
CH$LINK: KEGG C00576
CH$LINK: PUBCHEM SID:3855
CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20225152

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9100000000-5c1b81d01b1990f7dca0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.700 24752.5 72
  58.200 341584.5 999
  58.900 94059.5 275
  71.800 29703.0 87
  74.200 79208.0 232
  84.500 34653.5 101
  102.300 79208.0 232
//