MassBank Record: MSBNK-MSSJ-MSJ00378
ACCESSION: MSBNK-MSSJ-MSJ00378
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2021.01.16
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 485.326152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00mk-0014900000-114e683162aac5aeb947
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
211.1494 1.0271 35
219.1391 0.4597 16
235.1705 0.6149 21
255.1756 0.3916 13
265.1599 1.3834 47
267.1755 2.5517 87
283.1704 0.9466 32
289.1962 0.5773 20
307.2066 5.2614 180
325.2168 18.4323 630
353.2481 2.3141 79
379.2636 0.7761 27
389.2479 1.4727 50
403.2997 0.662 23
407.2584 4.1887 143
413.2842 0.9015 31
421.3103 0.9828 34
425.2689 2.1113 72
431.2946 6.6884 229
449.3047 29.2115 999
467.3155 15.262 522
485.3257 1.9962 68
//