ACCESSION: MSBNK-MSSJ-MSJ00375
RECORD_TITLE: Polyporenic acid C; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.12.17
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0072-5088900000-08657133f2fac8b29fb2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  43.0185 0.016206 122
  55.0187 0.004391 33
  57.0343 0.008337 63
  69.0343 0.003963 30
  83.0498 0.005266 40
  85.0657 0.013269 100
  95.0499 0.008097 61
  97.0657 0.132615 999
  99.0816 0.004242 32
  137.0975 0.006601 50
  173.0979 0.006921 52
  193.1604 0.007167 54
  239.1453 0.005963 45
  241.1598 0.009253 70
  257.1561 0.005896 44
  265.1613 0.006248 47
  267.1764 0.012697 96
  269.1554 0.011198 84
  269.1925 0.007564 57
  271.1711 0.037134 280
  277.1613 0.012901 97
  278.1691 0.013899 105
  279.1764 0.020241 152
  281.1548 0.007177 54
  283.1719 0.010137 76
  283.2081 0.010027 76
  284.1794 0.013222 100
  289.1975 0.012505 94
  291.1766 0.01554 117
  291.2132 0.00814 61
  293.1919 0.025876 195
  295.1717 0.019112 144
  296.1797 0.016176 122
  297.1866 0.031626 238
  305.1914 0.016486 124
  307.1721 0.024883 187
  307.2073 0.015879 120
  309.187 0.012615 95
  311.2032 0.044171 333
  317.2289 0.011754 89
  319.209 0.008489 64
  321.2236 0.009056 68
  323.2029 0.007966 60
  333.2228 0.008415 63
  335.2393 0.01286 97
  349.2552 0.006695 50
  359.2395 0.010882 82
  361.2561 0.007221 54
  373.2546 0.015791 119
  387.2707 0.063004 475
  388.2779 0.027716 209
  389.2859 0.008054 61
  391.3028 0.009418 71
  403.2661 0.0163 123
  403.3017 0.036634 276
  404.2741 0.019012 143
  405.2807 0.053539 403
  419.2969 0.0616 464
  419.3317 0.013436 101
  421.3125 0.043035 324
  435.3278 0.042369 319
  481.3342 0.054644 412
//