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MassBank Record: MSBNK-MSSJ-MSJ00411

Trametenolic acid; ESI-QTOF; MS; NEGATIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00411
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS; NEGATIVE
DATE: 2020.12.17
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0a4i-0000910000-2d26dedb636034f99a41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  455.3516 5657.91 999
  456.356 1719.96 304
  457.3598 270.65 48
  511.3419 1077.43 190
  512.3458 346.07 61
  911.7133 360.88 64
//

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