ACCESSION: MSBNK-MetaboLights-ML002451
RECORD_TITLE: adipic 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 24

CH$NAME: adipic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀O₄
CH$EXACT_MASS: 146.0579
CH$SMILES: O=C(O)CCCCC(=O)O
CH$IUPAC: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
CH$LINK: CHEBI 30832
CH$LINK: KEGG C06104
CH$LINK: LIPIDMAPS LMFA01170048
CH$LINK: PUBCHEM CID:196
CH$LINK: INCHIKEY WNLRTRBMVRJNCN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 191
CH$LINK: COMPTOX DTXSID7021605

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 145.0502
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0506
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$SPLASH: splash10-0002-2900000000-983aa19fb3183a9bc5ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 1.13
  83.0502 C5H7O- 1 83.0502 -0.22
  101.0608 C5H9O2- 1 101.0608 0.17
  127.04 C6H7O3- 1 127.0401 -0.14
  145.0506 C6H9O4- 1 145.0506 -0.02
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0347 9693.9 44
  83.0502 74162.2 341
  101.0608 78178.6 360
  127.04 1724.8 7
  145.0506 216891.3 999
//