ACCESSION: MSBNK-MSSJ-MSJ00312
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.10.24
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 471.383272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufs-0492600000-40f556bb1ee8d7cc02c9
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  55.0556 0.085 7
  67.0557 0.079 7
  69.0714 0.158 13
  81.0715 0.23 19
  83.0871 0.251 21
  93.0716 0.139 12
  95.0872 0.592 49
  97.1029 0.363 30
  105.0716 0.114 9
  107.0873 0.308 26
  109.1029 1.028 85
  111.1186 0.13 11
  119.0873 0.59 49
  121.1029 0.959 80
  123.1186 0.643 53
  131.0873 0.13 11
  133.103 0.463 38
  135.1186 0.595 49
  137.1343 0.223 19
  145.1031 0.36 30
  147.1186 0.401 33
  149.1344 0.401 33
  151.15 0.182 15
  157.1031 0.163 14
  159.1187 0.708 59
  161.1343 0.57 47
  163.1501 0.401 33
  171.1188 0.345 29
  173.1344 1.767 147
  175.1501 0.68 57
  177.1658 0.484 40
  179.145 0.177 15
  185.1345 0.414 34
  187.1501 1.199 100
  189.1658 0.435 36
  191.1814 0.271 23
  199.1502 0.586 49
  201.1659 0.511 42
  203.1815 0.297 25
  207.1764 0.298 25
  213.1659 0.562 47
  215.1815 1.166 97
  225.166 0.191 16
  227.1816 1.152 96
  229.1971 7.87 654
  233.1922 0.332 28
  239.1816 0.231 19
  241.1973 1.735 144
  243.2128 0.25 21
  245.1923 0.446 37
  247.2078 5.482 455
  255.213 0.799 66
  259.2079 1.288 107
  273.2235 0.539 45
  295.2442 3.667 305
  297.2598 1.046 87
  309.2598 0.244 20
  313.2546 4.327 360
  315.2704 0.348 29
  327.2704 0.271 23
  331.2653 1.404 117
  345.2807 0.628 52
  407.3691 1.929 160
  425.3796 1.559 130
  435.364 1.902 158
  453.3743 12.025 999
  471.3842 2.333 194
//