ACCESSION: MSBNK-MSSJ-MSJ00367
RECORD_TITLE: Polyporenic acid C; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.02.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 483.34689
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1973000000-c409678422c0123df5d2
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  55.0554 0.739 63
  57.0711 0.163 14
  67.0555 0.356 30
  69.0712 0.607 52
  71.0869 0.112 9
  77.0400 0.126 11
  79.0556 0.274 23
  81.0713 0.514 43
  83.0869 0.313 26
  91.0557 0.354 30
  93.0713 0.672 57
  95.0870 1.002 85
  97.0662 0.383 32
  97.1026 0.573 48
  99.0819 0.122 10
  105.0713 0.587 50
  107.0870 1.012 85
  109.0661 0.104 8
  109.1026 0.738 63
  111.0819 0.158 14
  117.0713 0.155 13
  119.0869 1.057 90
  121.1025 0.856 73
  123.0818 1.325 112
  123.1182 0.256 22
  125.0975 0.219 19
  129.0712 0.202 17
  131.0869 0.634 53
  133.1025 0.854 72
  135.1183 0.298 25
  137.0975 0.208 18
  141.0712 0.145 13
  142.0792 0.233 19
  143.0869 0.848 72
  145.1025 2.332 197
  147.1181 0.496 42
  151.1131 0.144 12
  155.0869 0.524 44
  156.0947 0.224 19
  157.1025 2.193 185
  158.1104 0.137 12
  159.1182 1.598 135
  161.0975 0.144 12
  161.1339 0.255 21
  165.1288 0.159 14
  167.0869 0.161 14
  169.1026 1.117 95
  170.1104 0.209 18
  171.1182 1.797 152
  172.1261 0.227 19
  173.1338 1.151 97
  181.1026 0.441 37
  182.1104 0.191 16
  183.1182 1.896 161
  184.1260 0.284 24
  185.0976 0.182 15
  185.1339 1.528 129
  186.1417 0.315 27
  187.1132 0.265 23
  187.1495 0.708 60
  189.1288 0.179 15
  193.1026 0.320 27
  195.1183 1.084 91
  196.1261 0.454 38
  197.1339 2.082 176
  199.1133 0.329 28
  199.1495 0.559 47
  201.1288 2.104 177
  207.1183 0.339 29
  208.1261 1.739 147
  209.1339 1.208 102
  210.1418 0.259 22
  211.1495 1.264 106
  213.1289 0.644 54
  213.1652 0.322 27
  215.1443 0.379 32
  221.1340 0.506 43
  223.1496 3.834 324
  225.1291 0.271 23
  225.1652 2.080 176
  227.1446 0.625 52
  235.1497 0.475 41
  237.1653 0.439 37
  239.1445 0.669 57
  239.1808 0.333 28
  241.1603 0.346 30
  249.1653 0.575 49
  251.1809 0.505 43
  253.1601 0.723 61
  253.1964 0.362 30
  255.1758 0.400 34
  267.1757 0.843 71
  267.2119 0.338 29
  269.1915 0.330 28
  279.1756 0.319 27
  281.1914 0.580 49
  291.2121 0.602 51
  294.1990 3.856 326
  295.2070 0.816 69
  309.2224 11.825 999
  310.2302 0.360 30
//