ACCESSION: MSBNK-MSSJ-MSJ00307
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2020.10.22
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$NAME: Pachymic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₃H₅₂O₅
CH$EXACT_MASS: 528.38148
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
CH$IUPAC: InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
CH$LINK: CAS 29070-92-6
CH$LINK: CHEBI 80885
CH$LINK: CHEMSPIDER 4588502
CH$LINK: INCHIKEY VDYCLYGKCGVBHN-DRCQUEPLSA-N
CH$LINK: PUBCHEM CID:5484385

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$FOCUSED_ION: PRECURSOR_M/Z 527.37420
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00or-0000590000-3dff626fb1ba4a77e1e5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0185 5.703 12
  59.0131 28.972 62
  97.0656 3.843 8
  137.097 3.708 8
  193.1597 6.914 15
  221.1908 19.041 41
  317.2128 6.542 14
  405.3167 12.933 28
  431.2808 8.282 18
  450.3144 7.407 16
  465.3364 169.799 363
  467.353 71.005 152
  481.3692 13.603 29
  527.3717 466.996 999
//