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
//