ACCESSION: MSBNK-MSSJ-MSJ00335
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60V
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 497.32725
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0229-2174900000-7f010682e5411e09c473
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0183 2.1969 62
  57.034 0.37673 11
  69.034 0.42015 12
  71.0133 3.4522 98
  73.0289 2.84356 80
  83.0497 0.25051 7
  97.0291 0.24061 7
  97.0655 0.30512 9
  149.1334 0.84614 24
  153.1283 0.61188 17
  165.1283 0.32314 9
  183.1179 0.47008 13
  185.1335 1.26085 36
  197.1335 1.79594 51
  199.1127 1.54584 44
  211.149 11.93799 337
  212.1539 0.57944 16
  213.1284 6.73498 190
  213.1645 1.14612 32
  214.135 0.61786 17
  215.1441 2.71254 77
  225.1286 0.63128 18
  227.1443 0.45351 13
  247.1495 0.71943 20
  251.1806 0.59833 17
  253.1601 0.74226 21
  263.1809 0.53198 15
  267.1759 0.66634 19
  279.2123 2.32119 66
  285.1866 0.70153 20
  291.2124 0.61864 17
  295.2074 1.02195 29
  297.2231 1.12053 32
  327.1973 0.86151 24
  331.2438 1.54509 44
  347.2387 3.77159 107
  347.2736 0.80577 23
  348.2457 0.82348 23
  361.2907 1.28271 36
  363.27 4.09642 116
  377.2855 0.79488 22
  379.3012 3.50488 99
  391.2285 0.86976 25
  409.2755 1.86391 53
  423.2908 35.3467 999
  424.2947 3.46904 98
//