ACCESSION: MSBNK-MSSJ-MSJ00328
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 499.34180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0awa-1950000000-3b2e74beb5724e50e50c
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  55.0556 1.0317 269
  57.0713 0.17829 46
  67.0558 0.40402 105
  69.0714 0.60545 158
  77.0403 0.19988 52
  79.0559 0.43691 114
  81.0716 0.64297 168
  83.0872 0.24833 65
  93.0717 0.62283 162
  95.0873 0.62593 163
  97.1029 0.1962 51
  105.0717 1.07201 279
  107.0873 0.99432 259
  109.0666 0.06669 17
  109.103 0.39543 103
  117.0717 0.31718 83
  119.0873 1.08896 284
  121.1029 0.50053 130
  128.0639 0.22071 58
  129.0717 0.36012 94
  131.0874 0.97899 255
  133.103 0.49165 128
  141.0717 0.30129 79
  142.0796 0.5121 133
  143.0874 1.11887 292
  145.1031 1.07583 280
  147.0823 0.22133 58
  147.1188 0.25381 66
  153.0719 0.18332 48
  154.0796 0.20114 52
  155.0874 0.99834 260
  156.0953 0.45054 117
  157.1031 1.9697 513
  159.0824 0.33151 86
  159.1188 0.83076 216
  165.0719 0.22003 57
  167.0875 0.48801 127
  168.0953 0.42319 110
  169.1031 2.76314 720
  170.1108 0.25355 66
  171.1188 1.0328 269
  173.0981 0.21286 55
  173.1344 0.27967 73
  177.093 0.20185 53
  179.0876 0.48274 126
  180.0954 0.24199 63
  181.1032 1.1494 299
  182.111 0.57273 149
  183.1188 2.60967 680
  185.0982 0.21731 57
  185.1345 0.81965 214
  187.1139 0.26936 70
  189.1294 0.22209 58
  193.1033 0.75447 197
  194.1111 0.56251 147
  195.1189 1.66086 433
  196.1268 0.52795 138
  197.0983 0.18719 49
  197.1345 1.20687 314
  199.114 0.27922 73
  199.1503 0.25931 68
  206.1111 0.27808 72
  207.1191 0.99159 258
  208.1268 1.02022 266
  209.0985 0.17746 46
  209.1346 2.20388 574
  210.1424 0.4309 112
  211.114 0.29229 76
  211.1503 0.89172 232
  219.1192 0.27695 72
  220.1268 0.20286 53
  221.1347 1.08781 283
  222.1426 0.28077 73
  223.1144 0.27617 72
  223.1503 3.83416 999
  224.1578 0.17435 45
  225.1299 0.27985 73
  225.1659 0.57983 151
  229.1245 0.18159 47
  231.1192 0.15824 41
  232.1269 0.28062 73
  233.1347 0.35967 94
  234.1427 0.17153 45
  235.1504 0.58432 152
  237.13 0.2095 55
  237.166 1.22717 320
  241.1247 0.25703 67
  247.1504 0.5072 132
  249.1298 0.19616 51
  249.1661 0.40034 104
  251.1455 0.19431 51
  251.1816 0.24525 64
  255.1403 0.20005 52
  259.1504 0.19368 50
  263.1818 0.23059 60
  265.1611 0.37875 99
  265.1974 0.29186 76
  267.1404 0.24298 63
  283.1714 0.27468 72
//