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MassBank Record: MT000002

Betaine; LC-ESI-IT; MS2; m/z: 118.2; [M+H]+

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

ACCESSION: MT000002
RECORD_TITLE: Betaine; LC-ESI-IT; MS2; m/z: 118.2; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Betaine
CH$COMPOUND_CLASS: Natural Product
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: HMDB HMDB00043
CH$LINK: KEGG C00719
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022666

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 118.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0aor-9500000000-3fdd9d17a169db5c58dd
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.3 0.3 3
  56.4 0.7 7
  57.2 1.6 16
  58.1 49.4 494
  59.1 92.3 922
  60.2 3.2 32
  61.2 1.7 17
  62.2 0.3 3
  69.1 0.5 5
  70.4 0.2 2
  71.2 2.6 26
  72.2 3.6 36
  73.2 1.2 12
  74.5 8.6 86
  75.2 4.1 41
  76.1 3.1 31
  81.3 1.2 12
  82.3 0.3 3
  83.2 1.2 12
  84.8 0.9 9
  85.2 1.8 18
  86.2 1.2 12
  87.2 4.4 44
  88.1 0.4 4
  89.2 6.4 64
  90.2 1.4 14
  91.2 3.3 33
  92.0 0.2 2
  97.2 0.7 7
  99.1 9.7 97
  100.1 6.2 62
  101.1 4.3 43
  102.2 4.2 42
  103.3 0.6 6
  118.1 100.0 999
  119.2 7.2 72
//

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