ACCESSION: MSBNK-MSSJ-MSJ00406
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.02.01
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 457.36762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0010900000-57ba69d00db5cb5375f4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  229.1968 0.4952 32
  241.1969 0.2162 14
  247.2075 1.3145 84
  255.2126 0.1574 10
  259.2075 0.6455 41
  273.2231 0.2483 16
  287.2388 0.1862 12
  295.2437 0.7629 49
  297.2594 0.1966 13
  313.2542 0.749 48
  315.2698 0.1823 12
  317.2491 0.3273 21
  331.2647 0.2686 17
  393.3526 0.4846 31
  403.337 0.2225 14
  411.3632 0.8168 52
  421.3476 1.6364 105
  439.3579 6.5038 417
  457.3594 15.5859 999
//