ACCESSION: MSBNK-MSSJ-MSJ00326
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 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$NAME: Poricoic acid A
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-004i-0298500000-b5546b731220d834e317
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  55.0555 0.13882 7
  69.0714 0.17885 9
  81.0715 0.19294 10
  95.0871 0.38582 19
  97.1028 0.47872 24
  107.0872 0.42522 21
  109.1029 0.52158 26
  119.0872 0.31776 16
  121.1028 0.41445 21
  133.1028 0.2324 12
  145.1029 0.46825 23
  147.1185 0.23097 12
  153.0927 0.33386 17
  157.103 0.62232 31
  159.1186 0.567 28
  169.1029 0.60841 30
  171.1186 0.63482 32
  173.1342 0.29539 15
  177.0928 0.37675 19
  179.1085 0.27832 14
  183.1186 0.77284 39
  185.1342 0.3371 17
  189.1292 0.27391 14
  197.1344 0.65928 33
  199.1136 0.60599 30
  199.15 0.30113 15
  201.1293 0.28616 14
  209.1344 0.78622 39
  211.1137 0.45667 23
  211.15 3.48978 175
  213.1656 0.35889 18
  217.1243 0.64358 32
  219.1398 1.58365 79
  223.1501 1.53453 77
  225.1294 1.08517 54
  225.1656 1.0085 51
  227.145 0.46703 23
  229.1243 0.48583 24
  237.1658 0.51676 26
  239.1451 0.41353 21
  241.1606 0.44472 22
  243.14 0.46101 23
  245.1556 0.67275 34
  247.1501 0.56119 28
  249.1659 0.69264 35
  251.1451 0.45537 23
  251.1814 0.39901 20
  253.1608 0.44045 22
  255.1763 0.52364 26
  265.1606 4.02435 202
  265.1966 0.60747 30
  267.1763 2.93749 147
  269.1556 0.59363 30
  271.1712 0.58644 29
  279.1762 0.43658 22
  283.1711 2.90899 146
  285.1868 1.03187 52
  289.197 1.36327 68
  297.187 0.46434 23
  305.1919 0.51946 26
  307.2074 8.1057 406
  309.2232 1.03982 52
  325.2176 19.94104 999
  327.2336 0.92973 47
  393.2802 0.94767 47
  403.2646 0.90107 45
  417.3165 1.56376 78
  421.2751 1.74551 87
  435.3269 1.55354 78
  445.3112 3.35411 168
  453.3375 1.08307 54
  463.3218 4.76729 239
  481.3323 3.36601 169
  499.3774 1.43342 72
//