ACCESSION: MSBNK-MetaboLights-ML004201
RECORD_TITLE: glycine betaine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 42

CH$NAME: glycine betaine
CH$NAME: 2-(trimethylazaniumyl)acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.0790
CH$SMILES: C[N+](C)(C)CC(=O)[O-]
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CHEBI 17750
CH$LINK: KEGG C00719
CH$LINK: PUBCHEM CID:247
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 242
CH$LINK: COMPTOX DTXSID8022666

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 118.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-014i-0900000000-b45353825d98488d752a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0865 C5H12NO2+ 1 118.0863 2.07
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
118.0865 56288372 999
//