ACCESSION: MSBNK-MSSJ-MSJ00410
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2020.12.14
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$NAME: Trametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₀H₄₈O₃
CH$EXACT_MASS: 456.36035
CH$SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
CH$IUPAC: InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
CH$LINK: CAS 24160-36-9
CH$LINK: CHEMBL 387689
CH$LINK: CHEMSPIDER 10193870
CH$LINK: INCHIKEY NBSBUIQBEPROBM-GIICLEHTSA-N
CH$LINK: PUBCHEM CID:12309443

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$FOCUSED_ION: PRECURSOR_M/Z 457.36762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-3910000000-2f8cfcec6c92cbf44746
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  43.0553 0.01256 27
  55.0556 0.11022 239
  57.0349 0.00758 16
  57.0713 0.03068 66
  59.0506 0.00697 15
  65.0401 0.017 37
  67.0557 0.19788 429
  69.0713 0.12752 276
  77.0401 0.06698 145
  79.0559 0.15547 337
  81.0715 0.27191 589
  83.0872 0.0599 130
  91.0559 0.20894 453
  93.0715 0.27381 593
  95.0872 0.35527 770
  97.1028 0.01801 39
  103.056 0.01339 29
  105.0716 0.30963 671
  107.0872 0.32827 711
  109.1028 0.27588 598
  111.0821 0.01546 34
  115.056 0.01443 31
  117.0716 0.08033 174
  119.0872 0.46097 999
  121.1028 0.22845 495
  123.1185 0.05878 127
  128.0636 0.02329 50
  129.0715 0.05825 126
  130.0794 0.02004 43
  131.0872 0.23254 504
  133.1028 0.26064 565
  135.1184 0.10291 223
  141.0717 0.01428 31
  142.0795 0.03321 72
  143.0872 0.12053 261
  144.0949 0.04364 95
  145.1029 0.28204 611
  147.1184 0.14616 317
  149.134 0.02746 60
  155.087 0.02384 52
  156.0954 0.03211 70
  157.103 0.13915 302
  158.1106 0.04889 106
  159.1185 0.29375 637
  160.126 0.03063 66
  161.1342 0.09483 206
  163.1497 0.0141 31
  169.1031 0.03698 80
  170.1108 0.02067 45
  171.1185 0.15774 342
  172.1262 0.0365 79
  173.1344 0.30751 666
  174.1419 0.02874 62
  175.1499 0.05126 111
  183.1186 0.05258 114
  185.1342 0.13938 302
  186.1421 0.17599 381
  187.1501 0.15516 336
  189.1656 0.01663 36
  197.134 0.04753 103
  198.142 0.03067 66
  199.1499 0.36493 791
  200.1576 0.02201 48
  201.1657 0.04558 99
  211.1499 0.07611 165
  212.1577 0.02315 50
  213.1657 0.08254 179
  214.1735 0.27163 589
  215.1813 0.03988 86
  225.1657 0.04257 92
  226.1732 0.05342 116
  227.1816 0.04417 96
  229.197 0.13561 294
  239.1812 0.02225 48
  241.1972 0.10075 218
  255.2123 0.01963 43
//