ACCESSION: MSBNK-LCSB-LU039854
RECORD_TITLE: 12-Hydroxyoctadecanoic 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 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 5785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5783
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 7355479.067871
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$SPLASH: splash10-0292-0980000000-7c11f74f568a12714fe6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.08
  111.0817 C7H11O- 1 111.0815 1.39
  113.0972 C7H13O- 1 113.0972 0.49
  127.113 C8H15O- 1 127.1128 0.91
  139.113 C9H15O- 1 139.1128 1.43
  167.144 C11H19O- 1 167.1441 -0.66
  169.1599 C11H21O- 1 169.1598 0.55
  183.1759 C12H23O- 1 183.1754 2.66
  211.1707 C13H23O2- 1 211.1704 1.63
  213.1496 C12H21O3- 1 213.1496 -0.11
  253.2536 C17H33O- 1 253.2537 -0.28
  281.2486 C18H33O2- 1 281.2486 -0.1
  297.2436 C18H33O3- 1 297.2435 0.37
  299.2592 C18H35O3- 1 299.2592 -0.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0346 4093.3 106
  111.0817 5141.8 134
  113.0972 30757 803
  127.113 9091.7 237
  139.113 3896.8 101
  167.144 14966.1 391
  169.1599 15765 411
  183.1759 2164.8 56
  211.1707 2071.9 54
  213.1496 2569.2 67
  253.2536 12375.1 323
  281.2486 10924.7 285
  297.2436 9020.1 235
  299.2592 38231.7 999
//