MassBank Record: MSBNK-MSSJ-MSJ00380
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
//