MassBank Record: MSBNK-MSSJ-MSJ00325
ACCESSION: MSBNK-MSSJ-MSJ00325
RECORD_TITLE: Poricoic acid A; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2021.02.01
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 20 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$SPLASH: splash10-01si-0003900000-d6ced0c515639ebd7ba7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
211.1501 1.30 20
219.1401 1.72 26
265.1609 1.71 26
267.1765 2.60 40
283.1713 1.40 21
307.2076 6.39 97
309.2233 1.55 24
325.2177 34.27 520
327.2338 1.63 25
367.2649 3.36 51
417.3168 2.20 33
421.2753 5.80 88
435.3273 3.54 54
439.2859 2.61 40
445.3117 7.49 114
453.3377 4.74 72
463.3218 43.51 660
481.3319 65.84 999
499.3433 4.04 61
//