ACCESSION: MSBNK-MSSJ-MSJ00408
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.01.16
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Trametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₀H₄₈O₃
CH$EXACT_MASS: 456.36035
CH$SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
CH$IUPAC: InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
CH$LINK: CAS 24160-36-9
CH$LINK: CHEMSPIDER 10193870
CH$LINK: INCHIKEY NBSBUIQBEPROBM-GIICLEHTSA-N
CH$LINK: PUBCHEM CID:12309443

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 457.367622
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1960500000-2be19b6214a1a784c382
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  55.0555 0.04352 10
  57.0713 0.02652 6
  67.0557 0.07926 19
  69.0714 0.08204 20
  79.0557 0.05754 14
  81.0715 0.19421 47
  83.0871 0.0895 22
  91.0558 0.05388 13
  93.0716 0.13676 33
  95.0871 0.43012 103
  97.1028 0.05201 13
  105.0715 0.12506 30
  107.0871 0.32492 78
  109.1028 0.48955 118
  111.0822 0.02491 6
  111.1183 0.02349 6
  119.0872 0.43305 104
  121.1028 0.40427 97
  123.1185 0.17484 42
  131.0871 0.11183 27
  133.1028 0.31359 75
  135.1184 0.27384 66
  137.1339 0.07062 17
  143.0873 0.04941 12
  145.1027 0.23105 56
  147.1185 0.24905 60
  149.1341 0.12932 31
  157.1029 0.11076 27
  159.1185 0.37107 89
  161.1342 0.25015 60
  163.1499 0.11848 29
  171.1185 0.17507 42
  173.1342 0.71399 172
  174.142 0.0468 11
  175.1498 0.20453 49
  177.1656 0.04479 11
  185.1342 0.22099 53
  186.1419 0.18515 45
  187.1498 0.43372 104
  189.1655 0.12124 29
  191.1812 0.06844 16
  197.1342 0.03965 10
  199.1499 0.21605 52
  201.1655 0.17397 42
  203.1812 0.07388 18
  211.1499 0.0572 14
  213.1655 0.18762 45
  214.1733 0.1882 45
  215.1813 0.32648 79
  225.1656 0.06677 16
  227.1812 0.22714 55
  229.1969 1.83393 441
  239.1815 0.06483 16
  241.1969 0.54626 131
  243.2124 0.05344 13
  247.2076 0.14032 34
  253.1972 0.04966 12
  255.2125 0.27084 65
  257.2278 0.06806 16
  259.2073 0.06726 16
  269.2279 0.04714 11
  273.2229 0.11062 27
  281.2281 0.058 14
  295.2438 0.24154 58
  297.2595 0.10817 26
  313.2542 0.10078 24
  393.3526 0.12269 30
  457.3506 4.15207 999
//