ACCESSION: MSBNK-MSSJ-MSJ00309
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS; POSITIVE
DATE: 2020.10.16
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$NAME: Eburicoic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₁H₅₀O₃
CH$EXACT_MASS: 470.37600
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
CH$IUPAC: InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
CH$LINK: CAS 560-66-7
CH$LINK: CHEBI CHEBI:34734
CH$LINK: CHEMSPIDER 8180526
CH$LINK: INCHIKEY UGMQOYZVOPASJF-OXUZYLMNSA-N
CH$LINK: PUBCHEM CID:73402

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$SPLASH: splash10-0096-0000900200-46408753b6ccb8470ba8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  453.3735 156.209 476
  454.3773 48.796 149
  469.3679 19.413 59
  471.3839 289.477 882
  472.3877 89.301 272
  493.3659 327.932 999
  494.3697 98.935 301
  507.3095 22.904 70
  509.3608 33.068 101
  515.3485 58.021 177
  728.5556 96.3 293
  729.0572 98.163 299
  729.5589 51.222 156
//