ACCESSION: MSBNK-MSSJ-MSJ00308
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
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$NAME: Pachymic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-066r-4000920000-406d8b7c7141f3a22815
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.0029 1.1246 22
  43.0185 6.8081 133
  57.0341 0.4674 9
  59.0131 34.4558 674
  69.0341 0.3172 6
  97.0656 3.3398 65
  137.097 2.2161 43
  193.1597 3.2772 64
  219.1755 0.8828 17
  221.1911 5.7473 112
  257.1914 1.078 21
  317.2128 1.7689 35
  369.2441 1.938 38
  397.239 2.5039 49
  405.3166 18.7857 367
  423.3274 1.8329 36
  449.3067 2.2081 43
  450.3143 2.1367 42
  465.3375 51.088 999
  467.3536 12.1195 237
  527.375 27.0224 528
//