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MassBank Record: MSBNK-MSSJ-MSJ00395

3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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