ACCESSION: MSBNK-MSSJ-MSJ00380
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-06gi-0492000000-94d1d03d24106058a966
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  69.071 0.18728 71
  81.0711 0.28189 106
  83.0868 0.1316 50
  93.0711 0.28248 107
  95.0868 0.51061 193
  105.0712 0.26534 100
  107.0867 0.57113 215
  109.1023 0.23361 88
  119.0867 0.44782 169
  121.1024 0.36988 139
  123.0817 0.17435 66
  131.0867 0.31315 118
  133.1024 0.31357 118
  135.1181 0.13874 52
  143.0867 0.3173 120
  145.1023 0.55699 210
  147.118 0.24284 92
  155.0868 0.31495 119
  157.1023 0.74725 282
  159.0816 0.18521 70
  159.118 0.61112 230
  161.1338 0.16916 64
  163.1493 0.1484 56
  169.1024 1.10507 417
  171.118 0.67465 254
  173.0973 0.19596 74
  173.1337 0.32457 122
  177.0922 0.26423 100
  181.1024 0.22542 85
  183.118 1.21677 459
  185.0974 0.22368 84
  185.1337 0.4709 178
  187.113 0.24496 92
  187.1493 0.14792 56
  189.1286 0.21102 80
  189.165 0.25782 97
  193.1024 0.13638 51
  195.118 0.49361 186
  197.0972 0.13902 52
  197.1337 0.87835 331
  199.1129 0.55283 208
  199.1493 0.28432 107
  201.1286 0.22958 87
  207.1181 0.37491 141
  208.1259 0.13302 50
  209.0974 0.18293 69
  209.1338 1.40955 532
  211.1131 0.40336 152
  211.1493 1.84114 694
  213.1288 0.23761 90
  213.1649 0.13956 53
  217.1236 0.29494 111
  219.1392 0.5456 206
  221.1338 0.60861 230
  223.113 0.23566 89
  223.1492 2.53693 957
  225.1286 0.75877 286
  225.1649 0.6819 257
  227.1442 0.33172 125
  229.1236 0.25619 97
  233.1337 0.20352 77
  235.1495 0.2664 100
  237.1289 0.22284 84
  237.165 0.68173 257
  239.1442 0.31598 119
  239.1807 0.16923 64
  241.1236 0.19704 74
  241.1598 0.24542 93
  243.1392 0.24995 94
  245.1547 0.30109 114
  247.1493 0.89094 336
  249.1649 0.50641 191
  251.1443 0.37574 142
  251.1806 0.22373 84
  252.1886 0.2284 86
  253.16 0.22227 84
  253.1962 0.20547 77
  255.1393 0.22264 84
  255.1756 0.32749 123
  257.1548 0.19035 72
  261.165 0.18902 71
  263.1445 0.16273 61
  263.1805 0.28373 107
  265.1598 2.19353 827
  265.196 0.51212 193
  267.1396 0.13489 51
  267.1755 1.20094 453
  269.1548 0.31648 119
  271.1704 0.16573 62
  279.1755 0.22579 85
  279.2117 0.14848 56
  282.1626 0.21239 80
  283.1703 1.4371 542
  285.186 0.18642 70
  289.1961 0.7079 267
  297.1858 0.18418 69
  305.191 0.16475 62
  307.2065 2.34718 885
  310.1937 0.17003 64
  325.217 2.64918 999
  326.2247 0.15046 57
  365.2483 0.14084 53
  379.2635 0.20687 78
  389.2483 0.14607 55
  407.2585 0.27613 104
  431.2947 0.24148 91
  449.3051 0.15787 60
  485.3812 0.18176 69
//