ACCESSION: MSBNK-MSSJ-MSJ00366
RECORD_TITLE: Polyporenic acid C; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.01.14
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 483.346887
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0229000000-58c0926d3b0a8707c939
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0554 0.3986 7
  95.087 0.7705 14
  97.1027 0.7541 14
  107.087 0.8065 15
  109.1026 0.7725 14
  119.087 0.769 14
  121.1026 0.8154 15
  123.0819 1.0115 18
  133.1027 0.7675 14
  145.1026 1.9083 34
  157.1027 1.5626 28
  159.1183 1.3354 24
  171.1183 1.5957 29
  173.134 0.8893 16
  183.1184 1.1716 21
  185.134 1.4107 25
  197.134 2.1553 39
  201.1289 2.606 47
  211.1497 1.2527 23
  213.1289 1.056 19
  223.1497 2.658 48
  225.1654 2.2346 40
  227.1447 1.3105 24
  255.176 1.2704 23
  291.2122 1.4456 26
  294.1992 4.3457 78
  309.2218 55.3891 999
//