ACCESSION: MSBNK-MSSJ-MSJ00382
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.01.23
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-060s-1950000000-10ecf4bf1eefd51cf136
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  55.0553 0.30876 129
  67.0553 0.25392 106
  69.071 0.28189 118
  77.0399 0.15254 64
  79.0555 0.29833 125
  81.0711 0.40213 168
  91.0555 0.49135 206
  93.0712 0.46581 195
  95.0868 0.47586 199
  105.0712 0.6657 279
  107.0868 0.62265 261
  109.1024 0.13443 56
  117.0712 0.22621 95
  119.0868 0.6547 274
  121.1025 0.26744 112
  123.0817 0.09449 40
  128.0634 0.16843 70
  129.0712 0.25069 105
  131.0868 0.65897 276
  133.1025 0.32195 135
  141.0712 0.20356 85
  142.0789 0.3336 140
  143.0868 0.73464 307
  144.0947 0.10167 43
  145.1024 0.65136 273
  147.0817 0.13621 57
  147.1181 0.16178 68
  153.0711 0.13306 56
  154.0789 0.14544 61
  155.0868 0.65812 275
  156.0946 0.29926 125
  157.1024 1.1233 470
  159.0817 0.21541 90
  159.1181 0.47993 201
  165.0712 0.16651 70
  167.0868 0.33915 142
  168.0946 0.31111 130
  169.1025 1.69457 709
  170.1102 0.14795 62
  171.1181 0.60025 251
  173.0973 0.13497 56
  173.1337 0.16295 68
  177.0924 0.10158 43
  179.0868 0.36814 154
  180.0946 0.16887 71
  181.1025 0.76996 322
  182.1104 0.39633 166
  183.1181 1.57961 661
  185.0973 0.12356 52
  185.1338 0.45788 192
  187.113 0.13332 56
  189.1288 0.13506 57
  192.0947 0.12994 54
  193.1025 0.51642 216
  194.1103 0.4019 168
  195.1181 1.03314 432
  196.126 0.29434 123
  197.0976 0.12307 52
  197.1338 0.71383 299
  199.113 0.19086 80
  199.1493 0.13585 57
  205.1025 0.1126 47
  206.1103 0.20799 87
  207.1181 0.64707 271
  208.126 0.59831 250
  209.0978 0.14118 59
  209.1338 1.31581 551
  210.1417 0.23544 99
  211.1132 0.16925 71
  211.1496 0.47311 198
  217.1028 0.13366 56
  219.1183 0.19135 80
  220.1259 0.11926 50
  221.1339 0.67923 284
  222.1416 0.17555 73
  223.1136 0.16788 70
  223.1494 2.38717 999
  225.1287 0.15604 65
  225.1651 0.2708 113
  231.1184 0.12884 54
  232.1261 0.21238 89
  233.134 0.22823 96
  234.1416 0.09469 40
  235.1495 0.33404 140
  237.129 0.11637 49
  237.1651 0.66417 278
  241.1237 0.1393 58
  245.1339 0.10638 45
  247.1495 0.32929 138
  249.1289 0.12056 50
  249.1651 0.19313 81
  251.1446 0.1171 49
  251.1808 0.12889 54
  255.1394 0.09467 40
  259.1494 0.12258 51
  263.1808 0.11397 48
  265.1599 0.2175 91
  265.1963 0.14722 62
  267.1392 0.12343 52
  283.1703 0.15056 63
//