MassBank Record: MSBNK-MSSJ-MSJ00396
ACCESSION: MSBNK-MSSJ-MSJ00396
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 513.357452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0702-1960000000-68ac318a504724fc9ba2
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
55.0555 0.66229 186
57.0712 0.1653 46
67.0557 0.63432 178
69.0713 0.56736 160
77.0401 0.39939 112
79.0558 0.71273 200
81.0715 0.91448 257
83.0871 0.27596 78
91.0559 1.23421 347
93.0715 1.46774 413
95.0871 1.47213 414
105.0715 1.57163 442
107.0871 1.69614 477
109.1028 0.70053 197
111.0821 0.15575 44
115.0559 0.16543 47
117.0716 0.53153 149
119.0871 1.98098 557
121.1028 0.9695 273
123.1185 0.24649 69
128.0637 0.34692 98
129.0715 0.62443 176
130.0794 0.20806 59
131.0872 1.55465 437
133.1028 1.12234 316
135.1184 0.45845 129
141.0715 0.41306 116
142.0793 0.66595 187
143.0872 1.68434 474
144.0949 0.31207 88
145.1028 2.95549 831
147.1185 0.63603 179
153.0716 0.19172 54
154.0794 0.18409 52
155.0872 1.24978 351
156.095 0.67937 191
157.1028 2.67131 751
158.1107 0.31991 90
159.1184 1.98287 558
161.1341 0.29217 82
165.0716 0.2082 59
166.0795 0.13873 39
167.0872 0.59252 167
168.0951 0.40206 113
169.1028 2.14536 603
170.1107 0.6544 184
171.1185 1.97122 554
172.1263 0.28196 79
173.1342 1.04431 294
179.0872 0.40857 115
180.095 0.27558 77
181.1029 1.51225 425
182.1108 0.6668 188
183.1185 2.45416 690
184.1263 0.78259 220
185.1342 1.56732 441
187.1498 0.46539 131
193.1029 0.75327 212
194.1107 0.48922 138
195.1185 2.17693 612
196.1265 0.66322 187
197.1342 1.7749 499
198.142 0.30784 87
199.1499 0.82772 233
201.1655 0.25888 73
207.1186 0.6065 171
208.1264 0.85343 240
209.1342 2.36188 664
210.1421 1.41975 399
211.1499 1.63873 461
212.1576 0.15195 43
213.1654 0.31424 88
221.1343 0.79616 224
222.1421 0.48455 136
223.1499 3.23532 910
224.1578 0.4538 128
225.1656 1.74944 492
226.1734 0.27095 76
227.1813 0.16868 47
235.1499 1.60113 450
236.1578 0.482 136
237.1656 1.86742 525
238.1734 0.25578 72
239.1813 0.47495 134
241.1969 0.2335 66
249.1657 0.77674 218
250.1734 0.61872 174
251.1812 1.54474 434
252.1891 0.13064 37
253.1968 0.2904 82
263.1812 3.55257 999
264.1891 0.31823 89
265.1967 0.34081 96
277.1968 0.21361 60
278.2046 2.8179 792
279.2124 2.18408 614
293.228 2.04713 576
294.236 0.23 65
339.2332 0.26259 74
353.2489 0.38631 109
//