ACCESSION: MSBNK-LCSB-LU039853
RECORD_TITLE: 12-Hydroxyoctadecanoic acid; LC-ESI-QFT; MS2; CE: 45; 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 5769
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5767
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8183881.671387
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$SPLASH: splash10-0002-0190000000-dff4ff5123876693df3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0817 C7H11O- 1 111.0815 1.25
  113.0972 C7H13O- 1 113.0972 0.36
  127.1128 C8H15O- 1 127.1128 -0.29
  139.1129 C9H15O- 1 139.1128 0.11
  167.144 C11H19O- 1 167.1441 -0.85
  169.1597 C11H21O- 1 169.1598 -0.35
  183.1754 C12H23O- 1 183.1754 -0.42
  211.1701 C13H23O2- 1 211.1704 -1.26
  213.1498 C12H21O3- 1 213.1496 1.03
  253.2537 C17H33O- 1 253.2537 0.08
  281.2486 C18H33O2- 1 281.2486 0.01
  297.2436 C18H33O3- 1 297.2435 0.16
  299.2591 C18H35O3- 1 299.2592 -0.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  111.0817 5000 2
  113.0972 125795.8 74
  127.1128 23483.5 13
  139.1129 5640.1 3
  167.144 28609.1 16
  169.1597 101292.9 59
  183.1754 7710.4 4
  211.1701 6239.3 3
  213.1498 10852 6
  253.2537 138418.5 81
  281.2486 188916.6 111
  297.2436 113818.2 67
  299.2591 1690594.2 999
//