ACCESSION: MSBNK-MSSJ-MSJ00299
RECORD_TITLE: Pachymic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.10.13
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 529.38875
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0362900000-7b3dc471966034a8b06a
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  95.0858 1.0102 14
  97.1015 0.7061 10
  107.0858 0.765 11
  109.1015 1.5943 22
  119.0858 0.7232 10
  121.1014 1.905 26
  123.1171 1.1646 16
  133.1015 0.7871 11
  135.1172 1.5655 22
  137.1328 0.4002 6
  145.1015 0.8737 12
  147.1172 0.7527 10
  149.1328 0.7156 10
  153.0914 0.8772 12
  157.1016 0.4894 7
  159.1171 2.6317 37
  161.1329 0.8717 12
  163.1485 0.6176 9
  167.1072 0.3667 5
  171.1173 0.9698 13
  173.1329 2.2122 31
  175.1486 1.8763 26
  177.1643 0.512 7
  185.1330 1.1501 16
  187.1485 4.1558 58
  189.1643 1.1089 15
  193.1592 0.7438 10
  199.1487 1.3205 18
  201.1643 1.2547 17
  203.1800 0.522 7
  211.1487 0.5806 8
  213.1643 3.2777 46
  215.1800 1.589 22
  225.1644 0.7599 11
  227.1801 2.5073 35
  229.1957 3.3086 46
  239.1800 0.9253 13
  241.1957 2.0391 28
  243.2114 0.7756 11
  253.1958 1.0667 15
  255.2113 3.5247 49
  259.1700 0.5359 7
  289.2169 0.8318 12
  293.2271 1.1141 15
  295.2422 31.1037 432
  296.2505 1.1008 15
  297.2582 5.9077 82
  315.2325 1.1509 16
  329.2481 1.9336 27
  343.2638 1.7519 24
  355.2636 7.1915 100
  367.2637 2.4588 34
  369.2795 1.0745 15
  381.2793 1.8116 25
  395.2949 0.9562 13
  405.3519 1.4611 20
  408.3027 1.9796 28
  409.3106 1.7846 25
  433.3469 3.878 54
  451.3567 71.8454 999
  493.3680 1.2444 17
  511.3787 3.2061 45
  529.4054 1.7901 25
//