MassBank Record: MSBNK-MSSJ-MSJ00393
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
//