ACCESSION: MSBNK-MSSJ-MSJ00393
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.12.17
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 513.35745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udu-0189600000-ac7c0cbe71bc809d9aa5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  95.0872 0.565 9
  145.1028 1.234 20
  159.1186 1.2213 20
  171.1185 0.8857 14
  173.1342 0.8646 14
  185.1342 1.2907 21
  187.1499 1.5255 25
  197.1343 0.9868 16
  199.15 1.4348 23
  201.1655 3.5175 56
  211.1499 1.1438 18
  213.1656 1.0932 18
  223.15 1.7304 28
  225.1657 1.533 25
  237.1657 1.4699 24
  239.1813 1.1867 19
  241.1969 5.1986 83
  251.1813 1.6305 26
  253.1969 2.0262 33
  278.2047 2.7058 43
  293.2275 34.0681 547
  294.2359 3.0369 49
  353.2481 62.1982 999
  417.3162 3.0068 48
  435.3263 36.9061 593
  495.3476 5.666 91
//