ACCESSION: MSBNK-MSSJ-MSJ00327
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.10.28
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-06gi-0492000000-fcc4c3333dab14a69408
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  55.0556 0.428928 76
  69.0714 0.428526 76
  81.0716 0.427916 76
  83.0872 0.292449 52
  93.0717 0.347245 62
  95.0873 0.657046 117
  97.1029 0.575018 102
  105.0716 0.434374 77
  107.0873 0.929208 165
  109.1029 0.699964 124
  119.0873 0.745316 132
  121.1029 0.715757 127
  131.0873 0.448539 80
  133.103 0.474665 84
  143.0874 0.459901 82
  145.103 0.912219 162
  147.1186 0.38509 68
  155.0874 0.421143 75
  157.1031 1.351012 240
  159.0823 0.29203 52
  159.1187 1.028502 183
  169.1031 1.784006 317
  171.1187 1.092373 194
  173.098 0.280023 50
  173.1344 0.488284 87
  177.0929 0.51583 92
  181.1031 0.327993 58
  183.1188 1.970917 350
  185.0981 0.332066 59
  185.1344 0.736966 131
  187.1137 0.469127 83
  189.1294 0.384211 68
  195.1188 0.748228 133
  197.1345 1.331784 236
  199.1139 0.729238 129
  199.1502 0.515584 92
  201.1294 0.328604 58
  207.1189 0.483961 86
  209.1345 1.974928 351
  211.1138 0.61492 109
  211.1501 3.30976 588
  213.1295 0.422018 75
  213.1659 0.300877 53
  217.1245 0.642701 114
  219.1401 0.939464 167
  221.1346 0.855173 152
  223.114 0.348557 62
  223.1502 4.228097 751
  225.1296 1.106165 196
  225.1657 1.472812 261
  227.1451 0.532568 95
  229.1245 0.557919 99
  233.1346 0.296901 53
  235.1504 0.515962 92
  237.1297 0.358544 64
  237.1659 1.027712 182
  239.1452 0.507407 90
  241.1245 0.390878 69
  241.1609 0.306627 54
  243.1401 0.501571 89
  245.1558 0.61905 110
  247.1503 1.136638 202
  249.1659 0.924323 164
  251.1453 0.584637 104
  251.1816 0.457078 81
  252.1895 0.381913 68
  253.1609 0.396915 70
  253.1972 0.316631 56
  255.1402 0.442456 79
  255.1764 0.32249 57
  257.1558 0.414034 73
  261.166 0.349963 62
  263.1454 0.280056 50
  263.1816 0.587893 104
  265.1609 3.332479 592
  265.1968 0.953365 169
  267.1405 0.273265 49
  267.1765 1.595083 283
  269.1558 0.645425 115
  271.1714 0.450274 80
  279.1767 0.439654 78
  282.1636 0.352659 63
  283.1714 2.283952 405
  285.187 0.481844 86
  289.1972 1.036696 184
  297.187 0.418601 74
  305.1922 0.34181 61
  307.2076 3.582254 636
  309.2234 0.348951 62
  310.1948 0.368496 65
  325.2181 5.627892 999
  326.2257 0.296743 53
  393.2808 0.299871 53
  417.3167 0.295222 52
  421.2754 0.440505 78
  435.3273 0.282068 50
  445.3119 0.44872 80
  463.3224 0.317584 56
  499.3838 0.528238 94
//