ACCESSION: MSBNK-MSSJ-MSJ00329
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS; NEGATIVE
DATE: 2020.10.15
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$NAME: Poricoic acid A
CH$COMPOUND_CLASS: Non-natural product; Tricyclic triterpenoid
CH$FORMULA: C₃₁H₄₆O₅
CH$EXACT_MASS: 498.33453
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
CH$IUPAC: InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
CH$LINK: CAS 137551-38-3
CH$LINK: CHEBI 68353
CH$LINK: CHEMSPIDER 4581934
CH$LINK: INCHIKEY KVAQLXUMUVEKGR-SMFZDKLCSA-N
CH$LINK: PUBCHEM CID:5471851

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$SPLASH: splash10-0002-0000900000-b4e25cfcedcb171f4e33
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  497.3281 5323.95 999
  498.3325 1549.94 291
  499.3359 254.86 48
//