MassBank Record: MSBNK-MSSJ-MSJ00327
ACCESSION: MSBNK-MSSJ-MSJ00327
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.10.28
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$NAME: Poricoic acid A
CH$COMPOUND_CLASS: Non-natural product; Tricyclic triterpenoid
CH$FORMULA: C31H46O5
CH$EXACT_MASS: 498.33453
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
CH$IUPAC: InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
CH$LINK: CAS
137551-38-3
CH$LINK: CHEBI
68353
CH$LINK: CHEMSPIDER
4581934
CH$LINK: INCHIKEY
KVAQLXUMUVEKGR-SMFZDKLCSA-N
CH$LINK: PUBCHEM
CID:5471851
AC$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$FOCUSED_ION: PRECURSOR_M/Z 499.34180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-06gi-0492000000-fcc4c3333dab14a69408
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
55.0556 0.428928 76
69.0714 0.428526 76
81.0716 0.427916 76
83.0872 0.292449 52
93.0717 0.347245 62
95.0873 0.657046 117
97.1029 0.575018 102
105.0716 0.434374 77
107.0873 0.929208 165
109.1029 0.699964 124
119.0873 0.745316 132
121.1029 0.715757 127
131.0873 0.448539 80
133.103 0.474665 84
143.0874 0.459901 82
145.103 0.912219 162
147.1186 0.38509 68
155.0874 0.421143 75
157.1031 1.351012 240
159.0823 0.29203 52
159.1187 1.028502 183
169.1031 1.784006 317
171.1187 1.092373 194
173.098 0.280023 50
173.1344 0.488284 87
177.0929 0.51583 92
181.1031 0.327993 58
183.1188 1.970917 350
185.0981 0.332066 59
185.1344 0.736966 131
187.1137 0.469127 83
189.1294 0.384211 68
195.1188 0.748228 133
197.1345 1.331784 236
199.1139 0.729238 129
199.1502 0.515584 92
201.1294 0.328604 58
207.1189 0.483961 86
209.1345 1.974928 351
211.1138 0.61492 109
211.1501 3.30976 588
213.1295 0.422018 75
213.1659 0.300877 53
217.1245 0.642701 114
219.1401 0.939464 167
221.1346 0.855173 152
223.114 0.348557 62
223.1502 4.228097 751
225.1296 1.106165 196
225.1657 1.472812 261
227.1451 0.532568 95
229.1245 0.557919 99
233.1346 0.296901 53
235.1504 0.515962 92
237.1297 0.358544 64
237.1659 1.027712 182
239.1452 0.507407 90
241.1245 0.390878 69
241.1609 0.306627 54
243.1401 0.501571 89
245.1558 0.61905 110
247.1503 1.136638 202
249.1659 0.924323 164
251.1453 0.584637 104
251.1816 0.457078 81
252.1895 0.381913 68
253.1609 0.396915 70
253.1972 0.316631 56
255.1402 0.442456 79
255.1764 0.32249 57
257.1558 0.414034 73
261.166 0.349963 62
263.1454 0.280056 50
263.1816 0.587893 104
265.1609 3.332479 592
265.1968 0.953365 169
267.1405 0.273265 49
267.1765 1.595083 283
269.1558 0.645425 115
271.1714 0.450274 80
279.1767 0.439654 78
282.1636 0.352659 63
283.1714 2.283952 405
285.187 0.481844 86
289.1972 1.036696 184
297.187 0.418601 74
305.1922 0.34181 61
307.2076 3.582254 636
309.2234 0.348951 62
310.1948 0.368496 65
325.2181 5.627892 999
326.2257 0.296743 53
393.2808 0.299871 53
417.3167 0.295222 52
421.2754 0.440505 78
435.3273 0.282068 50
445.3119 0.44872 80
463.3224 0.317584 56
499.3838 0.528238 94
//