ACCESSION: MSBNK-EPA-ENTACT_AGILENT000595
RECORD_TITLE: Methyl 12-hydroxyoctadecanoate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-05nb-9610000000-708b6fd7df104d0d4fbe
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  41.038577 3.553505 35
  43.017841 6.740391 67
  43.054227 23.630883 236
  53.038577 1.45328 14
  55.017841 1.889644 18
  55.054227 32.255879 322
  57.033491 4.19124 41
  57.069877 60.722582 606
  59.012756 1.928117 19
  59.049141 4.520884 45
  67.054227 37.409832 373
  69.033491 1.579839 15
  69.069877 100.000001 999
  71.049141 6.273556 62
  71.085527 42.301206 422
  73.028406 2.144184 21
  73.064791 3.173564 31
  79.054227 5.584046 55
  81.069877 47.010796 469
  83.049141 7.196755 71
  83.085527 77.295598 772
  85.064791 6.836034 68
  85.085921 2.046758 20
  85.101177 30.487551 304
  87.080441 3.060087 30
  91.054227 2.587026 25
  93.069877 31.001397 309
  95.085527 56.717836 566
  97.064791 33.304995 332
  97.101177 86.783946 866
  99.080441 2.895529 28
  101.059706 4.894442 48
  101.096091 1.770948 17
  107.085527 31.358029 313
  109.101177 44.744204 446
  111.080441 22.904771 228
  111.116827 32.468717 324
  113.096091 3.285434 32
  115.075356 4.428974 44
  115.111742 1.689414 16
  121.101177 58.650647 585
  123.116827 11.424165 114
  125.096091 19.407725 193
  125.132477 14.53839 145
  127.111742 3.570048 35
  129.091006 3.196152 31
  129.127392 1.567121 15
  135.116827 76.569722 764
  137.132477 10.085537 100
  139.111742 20.643192 206
  139.148127 4.03653 40
  141.069877 1.003961 10
  141.127392 3.599825 35
  143.106656 3.858709 38
  143.143042 1.762418 17
  149.132477 43.568891 435
  151.148127 10.174821 101
  153.127392 8.922437 89
  155.143042 1.431932 14
  157.122306 2.062602 20
  163.148127 24.124829 241
  164.155952 1.54566 15
  165.163777 10.551417 105
  167.143042 9.113275 91
  169.158692 1.166712 11
  171.137956 4.12952 41
  177.163777 25.315927 252
  179.179427 3.365849 33
  181.158692 4.08629 40
  185.153606 1.223845 12
  191.179427 21.635569 216
  195.174342 4.785975 47
  205.195077 8.696024 86
  209.189992 2.32171 23
  219.210727 1.815654 18
  221.226377 2.659517 26
  227.200557 1.211435 12
  247.242027 50.056392 500
  265.252592 28.944932 289
//