ACCESSION: MSBNK-MSSJ-MSJ00374
RECORD_TITLE: Polyporenic acid C; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2020.10.26
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$NAME: Polyporenic acid C
CH$COMPOUND_CLASS: Non-natural product; Lanosterol analogue
CH$FORMULA: C₃₁H₄₆O₄
CH$EXACT_MASS: 482.33961
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
CH$IUPAC: InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1
CH$LINK: CAS 465-18-9
CH$LINK: CHEMSPIDER 7981050
CH$LINK: INCHIKEY KPKYWYZPIVAHKU-WMNQUVFJSA-N
CH$LINK: PUBCHEM CID:9805290

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 481.33233
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0012900000-b3092fbe06e27a35444d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  43.0185 0.0135 7
  57.0341 0.01096 6
  85.0657 0.01716 9
  95.0501 0.00844 5
  97.0657 0.21117 117
  99.0814 0.0131 7
  193.1601 0.02854 16
  267.1761 0.04748 26
  269.1919 0.02382 13
  271.1712 0.09611 53
  278.1686 0.02948 16
  283.2075 0.02426 13
  284.1789 0.05944 33
  291.1768 0.02022 11
  293.1924 0.0697 39
  295.1716 0.02763 15
  296.1793 0.03876 21
  297.1873 0.0508 28
  307.2076 0.03143 17
  311.2029 0.22021 122
  335.2396 0.08266 46
  385.2407 0.03447 19
  387.2709 0.14628 81
  388.2785 0.16893 93
  391.3012 0.03776 21
  393.3175 0.0296 16
  403.3017 0.17499 97
  404.2735 0.05421 30
  405.2811 0.16005 89
  419.2972 0.19329 107
  419.3326 0.10214 57
  421.3123 0.27491 152
  435.3278 0.22671 125
  437.3438 0.11514 64
  481.3339 1.80542 999
//