ACCESSION: MSBNK-EPA-ENTACT_AGILENT000597
RECORD_TITLE: Methyl 12-hydroxyoctadecanoate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Methyl 12-hydroxyoctadecanoate
CH$NAME: DTXSID8027086
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₈O₃
CH$EXACT_MASS: 314.2820950791
CH$SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
CH$LINK: CAS 141-23-1
CH$LINK: INCHIKEY RVWOWEQKPMPWMQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8840

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 315.2893715308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0aou-9000000000-eaa555cba442cb8d2c83
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.038577 34.715433 346
  43.017841 4.349254 43
  43.054227 46.664662 466
  43.075356 1.02065 10
  45.033491 2.851197 28
  55.017841 2.685753 26
  55.054227 99.999997 999
  57.033491 1.011503 10
  57.069877 39.053709 390
  59.049141 2.902971 29
  67.054227 32.044563 320
  69.069877 86.170378 860
  71.085527 5.228176 52
  77.038577 3.326549 33
  79.054227 23.461902 234
  81.069877 30.691752 306
  83.049141 4.656767 46
  83.085527 24.400171 243
  85.101177 2.276689 22
  87.080441 1.056017 10
  91.054227 6.724044 67
  93.069877 22.202779 221
  95.085527 18.747906 187
  97.064791 10.730814 107
  97.101177 9.159145 91
  101.096091 1.362169 13
  107.085527 13.053611 130
  109.101177 6.849373 68
  111.080441 2.345885 23
  111.116827 1.265814 12
  121.101177 8.294689 82
  131.085527 1.217577 12
  135.116827 7.159705 71
  149.132477 1.415245 14
//