ACCESSION: MSBNK-MSSJ-MSJ00404
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS; POSITIVE
DATE: 2020.12.14
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: CHEMBL 387689
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0a6r-0000910706-fb7ff708394beb736d14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  439.356 150.655 240
  440.3596 46.275 74
  457.3661 88.771 141
  479.348 627.263 999
  480.3521 181.926 290
  481.3558 31.9 51
  501.3307 186.159 296
  502.3345 57.261 91
  707.53 286.339 456
  708.0315 276.521 440
  708.5333 142.672 227
  709.0351 49.71 79
  718.5216 69.194 110
  719.023 67.753 108
  719.525 36.885 59
  935.7102 65.824 105
  936.713 50.786 81
  946.7023 112.812 180
  947.2038 149.659 238
  947.7055 99.913 159
  948.2069 44.802 71
  957.6934 100.457 160
  958.195 106.633 170
  958.6967 84.195 134
//