ACCESSION: MSBNK-MetaboLights-ML000351
RECORD_TITLE: (R)-2-hydroxystearic 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 3

CH$NAME: (R)-2-hydroxystearic acid
CH$NAME: (2R)-2-hydroxyoctadecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₆O₃
CH$EXACT_MASS: 300.2664
CH$SMILES: CCCCCCCCCCCCCCCC[C@@H](O)C(=O)O
CH$IUPAC: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
CH$LINK: CHEBI 15913
CH$LINK: KEGG C03042
CH$LINK: LIPIDMAPS LMFA02000195
CH$LINK: PUBCHEM CID:439885
CH$LINK: INCHIKEY KIHBGTRZFAVZRV-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER 388921
CH$LINK: COMPTOX DTXSID30331450

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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 106.0409
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2592
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$SPLASH: splash10-0002-0090000000-ec8257d95194742c4faa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  253.2538 C17H33O- 1 253.2537 0.28
  281.2488 C18H33O2- 1 281.2486 0.73
  297.243 C18H33O3- 1 297.2435 -1.74
  299.2592 C18H35O3- 1 299.2592 0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  253.2538 25698.6 46
  281.2488 703 1
  297.243 552.4 1
  299.2592 548654.4 999
//