ACCESSION: MSBNK-EPA-ENTACT_AGILENT000596
RECORD_TITLE: Methyl 12-hydroxyoctadecanoate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-00kb-2490000000-d7aa3d7e9f51b5111fc7
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  55.054227 2.797853 27
  57.069877 9.949842 99
  67.054227 1.90844 19
  69.069877 8.304019 82
  71.085527 4.354574 43
  81.069877 6.807698 68
  83.085527 7.354319 73
  85.101177 6.028977 60
  87.080441 1.194559 11
  95.085527 11.432513 114
  97.064791 3.742056 37
  97.101177 17.058566 170
  99.116827 1.263845 12
  107.085527 4.468049 44
  109.101177 5.421101 54
  111.080441 5.654632 56
  111.116827 9.765674 97
  113.096091 1.072932 10
  115.075356 1.427876 14
  121.101177 7.84582 78
  123.116827 3.996288 39
  125.096091 3.222379 32
  125.132477 3.497818 34
  127.111742 1.213462 12
  129.091006 4.168635 41
  135.116827 9.343084 93
  137.132477 5.534148 55
  139.111742 3.766026 37
  143.106656 3.515596 35
  143.143042 1.41333 14
  149.132477 9.05679 90
  151.148127 5.596553 55
  153.127392 4.644411 46
  155.143042 1.752457 17
  157.122306 4.459817 44
  163.148127 8.640843 86
  165.163777 3.622114 36
  167.143042 4.353213 43
  171.137956 2.131155 21
  177.163777 5.279171 52
  181.158692 4.913868 49
  185.153606 2.100563 20
  191.179427 2.991863 29
  195.174342 2.078703 20
  199.169256 3.919329 39
  205.195077 1.369094 13
  209.189992 2.44582 24
  213.184906 4.216715 42
  223.205642 1.031994 10
  227.200557 4.425934 44
  241.216207 1.817972 18
  247.242027 68.959704 688
  255.231857 1.29773 12
  265.252592 99.999999 999
  297.278807 97.997805 978
//