ACCESSION: MSBNK-MSSJ-MSJ00314
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.10.15
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0adi-2930000000-044d478eeec709882445
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  55.0555 0.51766 165
  57.0712 0.22026 70
  65.04 0.03479 11
  67.0557 0.43969 140
  69.0714 0.57353 183
  71.0871 0.09393 30
  77.0401 0.12344 39
  79.0558 0.29575 94
  81.0714 0.90402 288
  83.0871 0.50128 160
  91.0559 0.37 118
  93.0715 0.72173 230
  95.0871 1.37569 439
  97.0665 0.03661 12
  97.1029 0.42815 137
  105.0715 0.67602 216
  107.0872 1.17315 374
  109.1029 1.57098 501
  111.0822 0.07567 24
  111.1185 0.06522 21
  117.0716 0.15113 48
  119.0872 1.74949 558
  121.1028 1.37282 438
  123.0822 0.0623 20
  123.1185 0.74477 238
  129.0716 0.11195 36
  131.0872 0.62158 198
  133.1029 1.14526 365
  135.1185 0.72875 233
  137.098 0.0773 25
  137.1342 0.16005 51
  143.0873 0.30678 98
  144.0951 0.06422 20
  145.103 0.99064 316
  147.1185 0.83152 265
  149.1342 0.30564 98
  155.0874 0.05563 18
  156.0951 0.05971 19
  157.103 0.51011 163
  158.1107 0.09527 30
  159.1186 1.42866 456
  160.1262 0.07715 25
  161.1342 0.72092 230
  163.1499 0.18557 59
  169.103 0.1118 36
  171.1187 0.68292 218
  172.1265 0.09643 31
  173.1343 2.32188 741
  174.1421 0.15687 50
  175.15 0.52161 166
  177.1657 0.09066 29
  183.1187 0.15901 51
  185.1344 0.76111 243
  186.1422 0.88335 282
  187.15 1.23505 394
  189.1657 0.22515 72
  197.1345 0.17593 56
  198.1423 0.13919 44
  199.1501 0.91726 293
  200.1578 0.08788 28
  201.1658 0.42111 134
  203.1815 0.09675 31
  211.1501 0.237 76
  212.1578 0.09568 31
  213.1659 0.52526 168
  214.1736 1.12593 359
  215.1816 0.61448 196
  225.1658 0.2184 70
  226.1736 0.216 69
  227.1815 0.52279 167
  229.1971 3.13048 999
  239.1817 0.208 66
  241.1973 0.96004 306
  247.2079 0.0806 26
  253.1971 0.1496 48
  255.2129 0.29437 94
  267.2128 0.09792 31
  273.2234 0.11309 36
  280.2206 0.11299 36
  281.2286 0.12215 39
  295.2441 0.40623 130
  297.2597 0.0991 32
  313.2544 0.16628 53
//