ACCESSION: MSBNK-MSSJ-MSJ00381
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$NAME: Poricoic acid B
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₄₄O₅
CH$EXACT_MASS: 484.31888
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
CH$LINK: CAS 137551-39-4
CH$LINK: CHEMSPIDER 4581935
CH$LINK: INCHIKEY NXAZWYWJZDFISF-KXGBKNTBSA-N
CH$LINK: PUBCHEM CID:5471852

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$FOCUSED_ION: PRECURSOR_M/Z 485.32615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-060s-1890000000-b8c699770d618b4e5ee3
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  55.0553 0.234489 72
  57.0708 0.051379 16
  67.0554 0.184996 57
  69.0347 0.036311 11
  69.071 0.295723 91
  71.0503 0.029001 9
  77.0398 0.086036 26
  79.0555 0.198596 61
  81.0711 0.403302 124
  83.0504 0.079972 25
  83.0868 0.134565 41
  85.0661 0.053352 16
  91.0556 0.279878 86
  93.0712 0.439634 135
  95.0868 0.595045 183
  97.066 0.088882 27
  97.1024 0.050126 15
  99.0454 0.070556 22
  101.061 0.056882 17
  105.0712 0.502519 154
  107.0868 0.731528 225
  109.0661 0.05595 17
  109.1024 0.220914 68
  111.0817 0.067019 21
  115.0556 0.041851 13
  117.0713 0.141032 43
  119.0868 0.639352 196
  121.066 0.051354 16
  121.1025 0.393327 121
  123.0817 0.159094 49
  123.1181 0.061088 19
  125.0972 0.057791 18
  128.0632 0.078212 24
  129.0712 0.14006 43
  131.0868 0.551913 169
  133.1024 0.387682 119
  135.0817 0.085291 26
  135.118 0.113174 35
  141.0712 0.106894 33
  142.0789 0.154872 48
  143.0868 0.591701 182
  144.0946 0.054022 17
  145.1024 0.71979 221
  147.0817 0.167626 51
  147.118 0.249177 76
  149.0973 0.060121 18
  149.1336 0.055581 17
  153.0712 0.063822 20
  154.079 0.061796 19
  155.0868 0.520209 160
  156.0945 0.156676 48
  157.1024 1.101828 338
  159.0817 0.252118 77
  159.1181 0.677359 208
  161.0974 0.11326 35
  161.1338 0.126905 39
  163.1494 0.072008 22
  165.0711 0.074332 23
  167.0868 0.174677 54
  168.0947 0.150536 46
  169.1024 1.68206 516
  170.1103 0.091632 28
  171.0818 0.053709 16
  171.1181 0.772913 237
  173.0974 0.202874 62
  173.1338 0.292967 90
  175.1131 0.082275 25
  177.0924 0.221275 68
  179.0868 0.169976 52
  180.0947 0.076186 23
  181.1025 0.521166 160
  182.1103 0.240639 74
  183.1181 1.747456 536
  184.1257 0.06923 21
  185.0976 0.201463 62
  185.1338 0.586988 180
  187.113 0.231448 71
  187.1494 0.096845 30
  189.1286 0.215627 66
  189.165 0.109348 34
  191.108 0.06327 19
  193.1025 0.303425 93
  194.1103 0.225988 69
  195.1181 0.839693 258
  196.1258 0.253528 78
  197.0974 0.159892 49
  197.1338 0.991178 304
  198.1417 0.074869 23
  199.1131 0.386543 119
  199.1494 0.253253 78
  201.1286 0.146998 45
  205.1026 0.072716 22
  206.1105 0.114966 35
  207.1181 0.5763 177
  208.1262 0.379035 116
  209.0977 0.186173 57
  209.1339 1.664627 511
  210.1416 0.231691 71
  211.113 0.311492 96
  211.1495 1.049169 322
  213.1288 0.168292 52
  213.1651 0.111163 34
  215.1079 0.113189 35
  217.1236 0.143311 44
  219.1183 0.157268 48
  219.1391 0.201663 62
  220.1261 0.091909 28
  221.1338 0.786127 241
  222.1417 0.134376 41
  223.1134 0.260041 80
  223.1494 3.254346 999
  224.121 0.088081 27
  224.1573 0.138005 42
  225.1287 0.439046 135
  225.165 0.550261 169
  227.1081 0.110705 34
  227.1443 0.194954 60
  229.1236 0.189335 58
  231.1184 0.077003 24
  232.126 0.193876 60
  233.1339 0.279137 86
  234.1418 0.100936 31
  235.1496 0.354513 109
  237.1288 0.199293 61
  237.1651 0.83287 256
  239.1443 0.18881 58
  239.1806 0.124794 38
  241.1238 0.205929 63
  241.1598 0.108104 33
  243.1393 0.138055 42
  245.1341 0.108636 33
  245.1546 0.121117 37
  246.1418 0.093357 29
  247.1496 0.715804 220
  248.1571 0.078811 24
  249.1289 0.141262 43
  249.1651 0.374034 115
  251.1443 0.243441 75
  251.1806 0.198703 61
  252.1886 0.218267 67
  253.16 0.115157 35
  253.1966 0.18091 56
  255.1393 0.17609 54
  255.1756 0.095808 29
  257.1549 0.117544 36
  259.1495 0.10496 32
  261.165 0.158882 49
  263.1446 0.101697 31
  263.1807 0.24113 74
  265.16 0.924564 284
  265.1962 0.373013 115
  267.1393 0.168471 52
  267.1755 0.352331 108
  269.1549 0.198295 61
  274.1726 0.093955 29
  279.1758 0.118598 36
  282.1628 0.166476 51
  283.1704 0.611051 188
  289.1964 0.265082 81
  307.2069 0.558305 171
  325.2172 0.50989 157
//