ACCESSION: MSBNK-LCSB-LU039852
RECORD_TITLE: 12-Hydroxyoctadecanoic acid; LC-ESI-QFT; MS2; CE: 30; 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 398
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 5858
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5856
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 12-Hydroxyoctadecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₆O₃
CH$EXACT_MASS: 300.2664
CH$SMILES: CCCCCCC(O)CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
CH$LINK: CAS 106-14-9
CH$LINK: CHEBI 85208
CH$LINK: LIPIDMAPS LMFA02000130
CH$LINK: PUBCHEM CID:7789
CH$LINK: INCHIKEY ULQISTXYYBZJSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7501

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20.158 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2592
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11259291.75391
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$SPLASH: splash10-0002-0090000000-2b5c07b8d1ea77ab1507
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0972 C7H13O- 1 113.0972 0.09
  169.1597 C11H21O- 1 169.1598 -0.71
  253.2537 C17H33O- 1 253.2537 -0.04
  281.2487 C18H33O2- 1 281.2486 0.45
  297.2438 C18H33O3- 1 297.2435 0.78
  299.259 C18H35O3- 1 299.2592 -0.43
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  113.0972 54258.2 8
  169.1597 44006.7 6
  253.2537 75798 11
  281.2487 173541.3 25
  297.2438 82751.7 12
  299.259 6772563.5 999
//