ACCESSION: MSBNK-MSSJ-MSJ00313
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2020.10.19
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$NAME: Eburicoic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C₃₁H₅₀O₃
CH$EXACT_MASS: 470.37600
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
CH$IUPAC: InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
CH$LINK: CAS 560-66-7
CH$LINK: CHEBI 34734
CH$LINK: CHEMSPIDER 8180526
CH$LINK: INCHIKEY UGMQOYZVOPASJF-OXUZYLMNSA-N
CH$LINK: PUBCHEM CID:73402

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$FOCUSED_ION: PRECURSOR_M/Z 471.38327
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00b9-1970000000-e0f1b5c01fc161559863
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  55.0556 0.2658 33
  57.0712 0.15597 20
  67.0557 0.21228 27
  69.0714 0.40255 50
  71.0871 0.08901 11
  79.0558 0.12234 15
  81.0715 0.57529 72
  83.0871 0.46681 58
  91.0559 0.14205 18
  93.0715 0.38582 48
  95.0872 1.16127 145
  97.1029 0.56674 71
  105.0716 0.33316 42
  107.0872 0.81366 102
  109.1029 1.62241 203
  111.1185 0.12775 16
  119.0872 1.36133 170
  121.1029 1.43795 180
  123.1186 0.95992 120
  131.0873 0.33363 42
  133.1029 0.96213 120
  135.1186 0.84005 105
  137.0979 0.11082 14
  137.1343 0.27613 35
  143.0874 0.14795 19
  145.1031 0.7068 88
  147.1186 0.78156 98
  149.1343 0.47322 59
  151.15 0.1232 15
  157.1031 0.37084 46
  159.1187 1.24504 156
  161.1343 0.87048 109
  163.15 0.36806 46
  171.1188 0.60922 76
  173.1344 2.663 333
  174.1421 0.15367 19
  175.15 0.7831 98
  177.1658 0.28461 36
  185.1345 0.75052 94
  186.1423 0.55986 70
  187.1501 1.56722 196
  189.1658 0.43856 55
  191.1814 0.15049 19
  199.1502 0.72983 91
  201.1658 0.60947 76
  203.1815 0.24161 30
  207.1765 0.16996 21
  211.1502 0.21834 27
  213.166 0.67116 84
  214.1737 0.54264 68
  215.1816 1.2275 154
  225.1658 0.27516 34
  227.1816 1.06067 133
  229.1971 7.98724 999
  239.1816 0.30964 39
  241.1972 1.98907 249
  247.2078 0.94174 118
  253.1974 0.2276 28
  255.2129 0.70639 88
  259.2079 0.37811 47
  273.2236 0.38101 48
  295.2442 1.68813 211
  297.2599 0.51502 64
  313.2547 1.27489 159
  331.2652 0.26385 33
  407.369 0.54907 69
  453.3744 0.73967 93
//