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) \n

ACCESSION: MT000002
RECORD_TITLE: Betaine; LC-ESI-IT; MS2; m/z: 118.2; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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
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 //