ACCESSION: MSBNK-MSSJ-MSJ00322
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.02.02
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: 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 469.368718
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014r-1007900000-780d55f52ad6cca2c9dc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0654 1.193 147
  269.1915 0.361 45
  295.2074 0.518 64
  309.2231 0.496 61
  311.2388 0.224 28
  323.2388 0.201 25
  339.27 5.218 645
  355.2652 0.388 48
  373.2755 1.282 158
  385.2756 0.157 19
  439.3226 1.637 202
  469.3695 8.087 999
//