ACCESSION: MSBNK-MSSJ-MSJ00407
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 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$NAME: Trametenolic acid
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a4i-0461900000-067bd979b7f033a05973
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  81.0715 0.08836 12
  83.0871 0.04589 6
  93.0715 0.05131 7
  95.0872 0.23949 32
  105.0716 0.04678 6
  107.0872 0.19595 26
  109.1027 0.33709 45
  119.0872 0.21538 29
  121.1028 0.2678 36
  123.1185 0.13596 18
  131.0871 0.04977 7
  133.1028 0.16674 22
  135.1184 0.22061 29
  137.1342 0.07632 10
  145.1028 0.12843 17
  147.1185 0.14645 20
  149.1340 0.12609 17
  159.1185 0.21469 29
  161.1341 0.18407 25
  163.1498 0.15988 21
  171.1185 0.10139 14
  173.1341 0.51376 68
  175.1498 0.19156 26
  177.1655 0.06985 9
  179.1447 0.05888 8
  185.1341 0.13218 18
  187.1499 0.35433 47
  189.1655 0.13904 19
  191.1812 0.12784 17
  199.1499 0.15931 21
  201.1654 0.16086 21
  203.1810 0.11083 15
  213.1655 0.16011 21
  215.1811 0.3582 48
  227.1812 0.26855 36
  229.1967 2.13449 284
  241.1968 0.69219 92
  243.2124 0.09239 12
  247.2074 0.90001 120
  255.2125 0.40121 53
  259.2074 0.38937 52
  273.2229 0.2501 33
  295.2435 0.62737 84
  297.2595 0.28154 37
  299.2384 0.12014 16
  313.2542 0.43676 58
  317.2491 0.29522 39
  393.3524 0.56297 75
  403.3368 0.15045 20
  411.3631 0.27825 37
  421.3475 0.49301 66
  439.3579 1.06998 142
  457.3506 7.50165 999
//