ACCESSION: MSBNK-MSSJ-MSJ00409
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.02.18
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$NAME: Trametenolic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0ab9-2920000000-ba3a19babc89a73f8958
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  55.0555 0.079 138
  57.0349 0.007 12
  57.0712 0.032 56
  65.04 0.012 20
  67.0557 0.145 254
  69.0713 0.119 208
  71.087 0.011 20
  77.0401 0.041 71
  79.0558 0.109 191
  81.0715 0.254 444
  83.0871 0.083 145
  91.0559 0.129 225
  93.0715 0.230 402
  95.0871 0.427 746
  97.1027 0.034 59
  105.0715 0.221 386
  107.0871 0.361 630
  109.1027 0.403 704
  111.082 0.020 36
  117.0715 0.050 87
  119.0871 0.483 844
  121.1028 0.339 592
  123.0823 0.015 25
  123.1184 0.115 201
  129.0714 0.035 60
  131.0871 0.191 333
  133.1028 0.317 553
  135.1184 0.185 323
  137.1339 0.029 50
  142.0792 0.016 28
  143.0871 0.091 159
  144.0948 0.022 39
  145.1028 0.291 509
  147.1184 0.214 374
  149.134 0.066 115
  155.087 0.017 30
  156.0949 0.018 32
  157.1028 0.137 239
  158.1103 0.031 55
  159.1184 0.374 654
  160.1258 0.025 44
  161.1342 0.171 299
  163.1497 0.046 80
  169.1028 0.030 52
  171.1185 0.175 306
  172.1261 0.032 56
  173.1341 0.536 936
  174.1418 0.041 72
  175.1498 0.111 194
  183.1184 0.047 82
  185.1342 0.188 329
  186.1419 0.237 414
  187.1498 0.287 501
  189.1655 0.049 86
  191.1809 0.017 29
  197.1342 0.047 81
  198.1419 0.038 66
  199.1498 0.274 479
  200.1574 0.026 46
  201.1654 0.097 169
  203.1812 0.024 42
  211.1499 0.066 115
  212.1579 0.030 52
  213.1655 0.127 223
  214.1734 0.323 565
  215.1811 0.128 224
  225.1654 0.053 93
  226.1733 0.064 111
  227.1812 0.101 176
  229.1968 0.572 999
  239.1811 0.040 70
  240.189 0.022 39
  241.1969 0.207 362
  253.1968 0.027 48
  255.2124 0.075 131
  273.2232 0.023 40
  281.2275 0.029 50
  295.2436 0.045 78
  457.3506 0.390 680
//