MassBank Record: ML002851

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citramalic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

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

ACCESSION: ML002851
RECORD_TITLE: citramalic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
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 28

CH$NAME: 2-Hydroxy-2-methylbutanedioic acid
CH$NAME: Citramalic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.037200000000012778400559909641742706298828125
CH$SMILES: CC(O)(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CHEBI 15584
CH$LINK: CHEMSPIDER 1051
CH$LINK: COMPTOX DTXSID40862265
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-UHFFFAOYSA-N
CH$LINK: KEGG C00815
CH$LINK: PUBCHEM CID:1081

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 147.0298
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0299
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0002-2900000000-be1cc6b0ea685f5d7ac2
PK$ANNOTATION: 85.0295 C4H5O2- 1 85.0295 0.32
  87.0087 C3H3O3- 1 87.0088 -0.55
  101.0245 C4H5O3- 1 101.0244 0.52
  103.0401 C4H7O3- 1 103.0401 0.02
  129.0193 C5H5O4- 1 129.0193 -0.33
  147.0298 C5H7O5- 1 147.0299 -0.46
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0295 107204.8 104
  87.0087 168977 164
  101.0245 3359.8 3
  103.0401 28194.7 27
  129.0193 70653.5 68
  147.0298 1028225.1 999
//