ACCESSION: MSBNK-MSSJ-MSJ00334
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2021.01.23
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 497.32725
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0010900000-3e19f7bbd2e0a10e4dd5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0133 5.466 21
  73.0289 4.461 17
  211.149 17.977 69
  213.1284 8.718 34
  215.1442 5.171 20
  279.2123 7.384 28
  363.2700 9.631 37
  379.3013 12.091 46
  409.2756 9.017 35
  423.2892 259.813 999
  424.2955 18.986 73
  425.3067 14.741 57
  497.3282 34.013 131
//