MassBank Record: MSBNK-MSSJ-MSJ00390
ACCESSION: MSBNK-MSSJ-MSJ00390
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS; POSITIVE
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$NAME: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C32H48O5
CH$EXACT_MASS: 512.35018
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS
168293-14-9
CH$LINK: CHEMSPIDER
57257130
CH$LINK: INCHIKEY
DLBLMTCYISHWGP-KOCSMGCBSA-N
CH$LINK: PUBCHEM
CID:15226714
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-000j-3000390300-d3011b2d6d693a476053
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
435.3252 320.35 43
453.336 632.03 85
454.3396 192.93 26
495.3459 2679.89 361
496.35 868.97 117
513.3572 1243.58 168
514.361 401.87 54
535.3375 7410.55 999
535.8402 389.15 52
536.3422 2424.03 327
537.346 405.76 55
791.515 1797.5 242
792.0165 1859.13 251
792.5183 1036.51 140
793.02 396.63 53
1047.6927 1280.48 173
1048.1932 773.95 104
1048.6953 1074.22 145
1058.6836 485.93 66
1059.1853 683.25 92
1059.687 499 67
//