ACCESSION: MSBNK-MSSJ-MSJ00368
RECORD_TITLE: Polyporenic acid C; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0ab9-1940000000-96427b070cee66fadde0
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  43.0189 0.07357 18
  43.0553 0.10688 27
  53.0398 0.03455 9
  55.0191 0.04212 10
  55.0554 1.09485 273
  57.0711 0.186 46
  59.0504 0.03934 10
  65.04 0.06718 17
  67.0556 0.64069 160
  69.0349 0.03891 10
  69.0712 0.73729 184
  71.0506 0.06208 15
  71.0869 0.07278 18
  77.04 0.2479 62
  79.0557 0.50331 125
  81.0714 0.70838 177
  83.0506 0.10836 27
  83.087 0.26592 66
  91.0557 0.7297 182
  93.0714 0.92571 231
  95.0507 0.08089 20
  95.0871 1.10568 276
  97.0663 0.30546 76
  97.1026 0.30347 76
  99.082 0.0616 15
  103.0559 0.0532 13
  105.0714 1.04117 259
  107.0871 1.03903 259
  109.0663 0.11191 28
  109.1026 0.57785 144
  111.0819 0.1364 34
  115.0557 0.10603 26
  117.0714 0.32238 80
  119.087 1.3103 327
  121.0663 0.0671 17
  121.1027 0.69901 174
  123.0819 1.18435 295
  123.1183 0.17255 43
  125.0976 0.1402 35
  128.0636 0.24255 60
  129.0714 0.42274 105
  130.0792 0.12769 32
  131.087 0.95489 238
  133.1027 0.80846 201
  135.082 0.09912 25
  135.1184 0.21726 54
  137.0977 0.14955 37
  141.0715 0.30646 76
  142.0793 0.61463 153
  143.087 1.30628 326
  144.0948 0.20114 50
  145.1026 2.35654 587
  147.0819 0.09065 23
  147.1183 0.41098 102
  149.0977 0.08555 21
  151.1134 0.07446 19
  153.0714 0.12347 31
  154.0794 0.11987 30
  155.087 0.89744 224
  156.0949 0.5486 137
  157.1027 2.59244 646
  158.1105 0.26128 65
  159.0821 0.12738 32
  159.1183 1.60391 400
  161.0976 0.1084 27
  161.134 0.17291 43
  163.1132 0.07249 18
  165.0714 0.16457 41
  166.0794 0.0869 22
  167.0871 0.35326 88
  168.0949 0.28196 70
  169.1027 1.5483 386
  170.1105 0.36671 91
  171.0821 0.09294 23
  171.1183 1.66325 414
  172.1263 0.26824 67
  173.0978 0.13297 33
  173.134 1.06928 266
  175.1133 0.09548 24
  175.1497 0.07094 18
  179.0872 0.29951 75
  180.0949 0.19465 49
  181.1027 0.79249 197
  182.1105 0.40539 101
  183.1184 2.54143 633
  184.1262 0.37254 93
  185.0977 0.15521 39
  185.134 1.17449 293
  186.1419 0.29792 74
  187.1135 0.18828 47
  187.1497 0.40611 101
  189.129 0.09707 24
  193.1029 0.72023 179
  194.1107 0.33517 84
  195.1185 1.40254 349
  196.1263 0.70008 174
  197.0979 0.12397 31
  197.1341 1.61482 402
  198.1419 0.09626 24
  199.1135 0.21179 53
  199.1497 0.38722 96
  201.129 1.06203 265
  206.1107 0.15122 38
  207.1185 0.45721 114
  208.1263 2.02352 504
  209.1341 1.63598 408
  210.1419 0.39607 99
  211.1136 0.1795 45
  211.1497 0.94752 236
  213.129 0.28395 71
  213.1655 0.1924 48
  215.1449 0.19065 48
  219.1185 0.12695 32
  220.1263 0.15079 38
  221.1342 0.46354 116
  222.142 0.14373 36
  223.1498 4.009 999
  224.1576 0.15927 40
  225.1291 0.21316 53
  225.1655 1.29589 323
  227.1449 0.22933 57
  233.1344 0.19657 49
  234.1421 0.12167 30
  235.1499 0.35824 89
  236.1578 0.10428 26
  237.1655 0.33926 85
  238.1729 0.13868 35
  239.1447 0.38857 97
  239.1812 0.21808 54
  241.1604 0.13292 33
  247.15 0.14764 37
  249.1655 0.34652 86
  251.1448 0.24739 62
  251.1811 0.32986 82
  253.1605 0.38479 96
  253.1968 0.25944 65
  255.1761 0.09578 24
  261.1655 0.18549 46
  263.1812 0.12384 31
  265.1967 0.11697 29
  267.1761 0.40313 100
  267.2124 0.20128 50
  276.1889 0.12097 30
  279.1759 0.50254 125
  281.1916 0.40489 101
  291.2122 0.16826 42
  294.1994 1.45975 364
  295.2074 0.62674 156
  309.2228 1.88291 469
//