MassBank Record: MSBNK-MSSJ-MSJ00394
ACCESSION: MSBNK-MSSJ-MSJ00394
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.03.18
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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: splash10-0f6x-0493000000-4c88917eec544ce6002b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
55.0556 0.29 11
67.0557 0.23 9
69.0714 0.34 13
79.0559 0.23 9
81.0715 0.57 22
83.0872 0.46 18
91.0559 0.36 14
93.0716 0.81 31
95.0872 1.28 49
105.0716 0.56 22
107.0872 1.31 51
109.1028 0.90 35
119.0872 1.30 50
121.1028 1.22 47
123.1185 0.61 23
131.0872 0.87 34
133.1028 1.15 44
135.1185 1.00 38
143.0873 0.69 27
145.1028 2.80 108
147.1185 0.89 34
149.1341 0.46 18
155.0872 0.48 19
157.1029 1.78 69
159.1185 2.49 96
161.1342 0.63 24
169.1029 1.18 45
171.1185 2.16 83
173.1342 1.54 60
175.1499 0.43 17
181.1029 0.54 21
183.1185 2.07 80
184.1264 0.51 19
185.1342 2.79 108
187.1499 1.64 63
189.1656 0.47 18
195.1186 1.05 41
197.1342 2.37 91
199.1499 2.23 86
201.1655 2.10 81
209.1342 1.73 67
210.1421 0.58 22
211.1499 2.30 88
213.1657 1.19 46
223.1499 4.77 184
225.1656 3.23 125
227.1812 0.72 28
235.1499 0.62 24
237.1656 3.73 144
239.1813 1.68 65
241.1969 3.28 126
250.1735 0.98 38
251.1812 3.37 130
253.1969 2.27 88
263.1812 0.90 35
265.1970 0.75 29
278.2046 8.24 317
279.2125 2.07 80
293.2277 25.94 999
294.2359 3.50 135
295.2437 0.84 33
311.2385 0.72 28
353.2486 23.12 890
354.2567 1.11 43
435.3267 4.59 177
//