MassBank Record: MSBNK-MSSJ-MSJ00389
ACCESSION: MSBNK-MSSJ-MSJ00389
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.10.16
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 483.31160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0bt9-3197700000-f0266e4daecaf1478468
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
43.0184 3.75088 86
57.034 0.55783 13
67.0547 1.1776 27
69.034 0.88521 20
71.0132 5.56486 127
73.0289 4.21106 96
83.0497 0.78532 18
97.0291 0.3727 9
97.0655 0.35268 8
135.1176 0.52398 12
137.0969 0.40664 9
139.1125 1.34425 31
179.1439 0.69644 16
183.1176 0.59701 14
185.1333 2.28895 52
197.1333 2.35053 54
199.1126 2.39983 55
199.1488 0.5389 12
211.1487 23.12114 528
213.1281 10.48133 239
213.164 1.80682 41
214.1353 0.73026 17
215.144 3.02045 69
225.1283 0.83009 19
247.1493 1.37435 31
249.1649 0.89413 20
253.1599 0.87566 20
263.1807 1.09346 25
267.1757 0.94512 22
277.1964 1.80709 41
279.212 2.82007 64
293.1914 1.24928 29
295.2071 1.43109 33
317.2278 2.64953 60
319.2434 1.08603 25
321.2591 0.93966 21
331.2434 0.90326 21
333.2226 9.03532 206
333.2567 1.54236 35
334.2301 1.49237 34
335.2384 1.048 24
347.2387 1.07962 25
347.2746 2.35916 54
349.2539 8.95076 204
363.2336 0.93077 21
363.2695 1.47785 34
365.2852 5.29312 121
377.2126 1.87863 43
395.2595 2.13727 49
409.2746 43.77417 999
410.2787 2.74768 63
//