ACCESSION: MSBNK-MSSJ-MSJ00296
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS; POSITIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0udi-5000090030-e9b7598e8d2fee9307f7
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  511.3787 427.84 69
  512.3822 142.02 23
  529.3892 854.64 138
  530.3928 282.17 46
  551.3696 6177.32 999
  552.3741 1893.1 306
  553.3776 292.24 47
  562.3621 100.19 16
  562.8638 71.34 12
  567.3445 112.48 18
  573.3533 132.61 21
  804.5695 153.62 25
  805.0712 165.82 27
  805.5726 99.72 16
  815.5609 1086.32 176
  816.0624 1167.45 189
  816.5641 638.2 103
  817.0658 241.77 39
  826.5518 126.99 21
  827.0536 137.24 22
  1068.7608 142.5 23
  1069.2628 211.44 34
  1069.7641 158.41 26
  1077.7758 182.81 30
  1078.2775 131.33 21
  1079.7525 1263.43 204
  1080.2536 1198.56 194
  1080.7554 1180.93 191
  1081.2569 437.82 71
  1081.7586 261.81 42
  1090.7434 313.53 51
  1091.2449 457.78 74
  1091.7465 342.41 55
  1092.248 169.2 27
//