MassBank Record: MSBNK-MSSJ-MSJ00395
ACCESSION: MSBNK-MSSJ-MSJ00395
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.10.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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: splash10-0fbc-1790000000-f2076d83332d97808ff2
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
55.0556 0.52628 48
67.0557 0.41118 37
69.0714 0.55524 51
79.0559 0.44501 41
81.0715 0.85159 78
83.0872 0.45401 41
91.0559 0.6625 60
93.0716 1.31316 120
95.0872 1.68296 153
105.0716 0.99143 90
107.0872 1.86114 170
109.1029 0.99432 91
119.0872 1.85511 169
121.1029 1.37687 125
123.1185 0.50891 46
131.0872 1.32231 120
133.1029 1.35826 124
135.1185 0.8903 81
143.0873 1.22797 112
145.1029 3.44642 314
147.1185 0.94554 86
155.0873 0.87466 80
157.1029 2.61997 239
159.1186 2.74129 250
161.1343 0.56153 51
169.103 1.81817 166
170.1108 0.45824 42
171.1186 2.58601 236
172.1264 0.36396 33
173.1342 1.60193 146
181.103 1.03264 94
182.1109 0.38889 35
183.1186 2.64389 241
184.1265 0.81627 74
185.1343 2.78353 254
187.15 1.14162 104
195.1187 1.74342 159
196.1266 0.45117 41
197.1343 2.60029 237
198.1422 0.45576 42
199.15 1.76339 161
201.1656 0.93261 85
208.1265 0.55382 50
209.1343 2.39253 218
210.1422 1.22964 112
211.15 2.41964 220
213.1658 0.78721 72
221.1344 0.54675 50
223.15 5.18438 472
224.1579 0.55655 51
225.1657 3.12631 285
226.1735 0.38466 35
227.1814 0.46517 42
235.1501 1.19143 109
236.158 0.35361 32
237.1657 3.6127 329
238.1736 0.39282 36
239.1814 1.199 109
241.1971 1.22508 112
249.1658 0.70725 64
250.1736 1.06028 97
251.1813 3.06758 279
253.1971 1.15535 105
263.1813 2.22675 203
264.1893 0.40789 37
265.197 0.67114 61
278.2048 7.50097 683
279.2125 2.89226 263
293.228 10.96691 999
294.236 1.44432 132
339.2335 0.74513 68
353.2491 4.32723 394
354.257 0.37195 34
//