ACCESSION: MSBNK-LCSB-LU021954
RECORD_TITLE: (9Z,12R)-12-Hydroxyoctadec-9-enoic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 219
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5665
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5664
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: (9Z,12R)-12-Hydroxyoctadec-9-enoic acid
CH$NAME: Ricinoleic acid
CH$NAME: (Z,12R)-12-hydroxyoctadec-9-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₄O₃
CH$EXACT_MASS: 298.2508
CH$SMILES: CCCCCC[C@@H](O)C\C=C/CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
CH$LINK: CAS 141-22-0
CH$LINK: CHEBI 28592
CH$LINK: KEGG C08365
CH$LINK: LIPIDMAPS LMFA02000184
CH$LINK: PUBCHEM CID:643684
CH$LINK: INCHIKEY WBHHMMIMDMUBKC-QJWNTBNXSA-N
CH$LINK: CHEMSPIDER 558800

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.824 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 297.2435
MS$FOCUSED_ION: PRECURSOR_M/Z 297.2435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22215217.04004
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 2.99.2

PK$SPLASH: splash10-001i-0900000000-7855c1e61fb80ab16d61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.24
  71.0139 C3H3O2- 1 71.0139 0.25
  83.0502 C5H7O- 1 83.0502 -0.07
  93.0346 C6H5O- 1 93.0346 0.26
  97.0659 C6H9O- 1 97.0659 -0.15
  111.0817 C7H11O- 1 111.0815 1.18
  113.0973 C7H13O- 1 113.0972 0.56
  127.1125 C8H15O- 1 127.1128 -2.33
  149.0971 C10H13O- 1 149.0972 -0.85
  163.113 C11H15O- 1 163.1128 0.84
  165.1279 C11H17O- 1 165.1285 -3.29
  183.139 C11H19O2- 1 183.1391 -0.04
  279.2328 C18H31O2- 1 279.233 -0.55
  295.2289 C18H31O3- 1 295.2279 3.56
  297.2438 C18H33O3- 1 297.2435 0.88
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0138 2637.4 9
  71.0139 2332 8
  83.0502 5124 19
  93.0346 6991.7 26
  97.0659 5477.2 20
  111.0817 8340.1 31
  113.0973 24938.4 94
  127.1125 3053.4 11
  149.0971 4308.7 16
  163.113 2307.6 8
  165.1279 3600.6 13
  183.139 264591.9 999
  279.2328 19407.5 73
  295.2289 2857.9 10
  297.2438 4038 15
//