ACCESSION: MSBNK-MSSJ-MSJ00389
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.10.16
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$NAME: Poricoic acid B
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₄₄O₅
CH$EXACT_MASS: 484.31888
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
CH$LINK: CAS 137551-39-4
CH$LINK: CHEMSPIDER 4581935
CH$LINK: INCHIKEY NXAZWYWJZDFISF-KXGBKNTBSA-N
CH$LINK: PUBCHEM CID:5471852

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$FOCUSED_ION: PRECURSOR_M/Z 483.31160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0bt9-3197700000-f0266e4daecaf1478468
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.0184 3.75088 86
  57.034 0.55783 13
  67.0547 1.1776 27
  69.034 0.88521 20
  71.0132 5.56486 127
  73.0289 4.21106 96
  83.0497 0.78532 18
  97.0291 0.3727 9
  97.0655 0.35268 8
  135.1176 0.52398 12
  137.0969 0.40664 9
  139.1125 1.34425 31
  179.1439 0.69644 16
  183.1176 0.59701 14
  185.1333 2.28895 52
  197.1333 2.35053 54
  199.1126 2.39983 55
  199.1488 0.5389 12
  211.1487 23.12114 528
  213.1281 10.48133 239
  213.164 1.80682 41
  214.1353 0.73026 17
  215.144 3.02045 69
  225.1283 0.83009 19
  247.1493 1.37435 31
  249.1649 0.89413 20
  253.1599 0.87566 20
  263.1807 1.09346 25
  267.1757 0.94512 22
  277.1964 1.80709 41
  279.212 2.82007 64
  293.1914 1.24928 29
  295.2071 1.43109 33
  317.2278 2.64953 60
  319.2434 1.08603 25
  321.2591 0.93966 21
  331.2434 0.90326 21
  333.2226 9.03532 206
  333.2567 1.54236 35
  334.2301 1.49237 34
  335.2384 1.048 24
  347.2387 1.07962 25
  347.2746 2.35916 54
  349.2539 8.95076 204
  363.2336 0.93077 21
  363.2695 1.47785 34
  365.2852 5.29312 121
  377.2126 1.87863 43
  395.2595 2.13727 49
  409.2746 43.77417 999
  410.2787 2.74768 63
//