ACCESSION: MSBNK-MSSJ-MSJ00402
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 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$NAME: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 511.342898
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-2000390000-96bad166a37a92d010e4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0129 40.68 276
  355.2275 5.682 39
  418.2871 5.303 36
  449.3054 16.907 115
  451.3208 25.287 172
  465.3368 8.37 57
  511.3407 147.197 999
//