ACCESSION: MSBNK-IPB_Halle-PB001501
RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:25 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 823
COMMENT: CONFIDENCE confident structure

CH$NAME: Betaine-Aldehyde
CH$NAME: trimethyl-(2-oxoethyl)azanium
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂NO⁺
CH$EXACT_MASS: 102.09189
CH$SMILES: C[N+](C)(C)CC=O
CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:249
CH$LINK: COMPTOX DTXSID20225152

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0a4i-9000000000-a88ccc4efc693cee968e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  30.000 37.148 2
  31.000 18.754 0
  42.000 82.913 7
  43.000 223.226 21
  44.000 60.863 5
  45.000 21.866 1
  56.000 76.239 6
  57.000 26.886 1
  58.000 10000.000 999
  59.000 9275.005 926
  61.000 182.575 17
  70.000 31.362 2
  71.000 22.162 1
  72.000 139.811 12
  73.000 38.315 2
  74.000 15.416 0
  84.000 79.374 6
  87.000 276.154 26
  101.000 19.247 0
  102.000 1245.464 123
  103.000 48.833 3
//