ACCESSION: MSBNK-MSSJ-MSJ00315
RECORD_TITLE: Eburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2020.10.16
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-052b-3910000000-3be122fd31df60581837
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  43.0554 0.048734 29
  53.04 0.025044 15
  55.0556 0.701245 410
  57.0348 0.026739 16
  57.0713 0.231122 135
  65.0402 0.052864 31
  67.0557 0.633372 371
  69.0714 0.597261 349
  71.0871 0.064735 38
  77.0402 0.206244 121
  79.0558 0.47861 280
  81.0715 1.030804 603
  83.0872 0.397327 232
  91.0559 0.64804 379
  93.0715 0.930332 544
  95.0871 1.242975 727
  97.1029 0.217842 127
  103.0559 0.04135 24
  105.0716 0.991335 580
  107.0872 1.160686 679
  109.1029 1.139508 667
  111.0821 0.06052 35
  115.056 0.05066 30
  117.0717 0.257795 151
  119.0872 1.707318 999
  121.1029 0.972694 569
  123.0822 0.049238 29
  123.1186 0.406191 238
  128.0639 0.069868 41
  129.0716 0.188789 110
  130.0795 0.06106 36
  131.0872 0.820221 480
  133.103 0.987579 578
  135.1186 0.429954 252
  137.1343 0.065476 38
  141.0718 0.044695 26
  142.0796 0.10061 59
  143.0874 0.417965 245
  144.0952 0.135537 79
  145.1031 1.05221 616
  147.1187 0.613234 359
  149.1344 0.134386 79
  155.0874 0.087373 51
  156.0952 0.118143 69
  157.1031 0.537643 315
  158.1108 0.16895 99
  159.1187 1.202812 704
  160.1265 0.104781 61
  161.1344 0.427754 250
  163.1501 0.066805 39
  169.1031 0.140612 82
  170.111 0.073811 43
  171.1188 0.605219 354
  172.1267 0.124124 73
  173.1344 1.428952 836
  174.1421 0.113725 67
  175.1501 0.242507 142
  183.1187 0.188657 110
  184.1266 0.054823 32
  185.1345 0.554967 325
  186.1423 0.731273 428
  187.1501 0.690181 404
  189.1659 0.079171 46
  197.1346 0.183605 107
  198.1425 0.120618 71
  199.1502 1.248286 730
  200.1579 0.081999 48
  201.1658 0.207217 121
  211.1502 0.272979 160
  212.158 0.083363 49
  213.166 0.332978 195
  214.1738 1.132062 662
  215.1816 0.206251 121
  225.1661 0.159891 94
  226.1738 0.207809 122
  227.1816 0.217864 127
  229.1973 0.790937 463
  239.1816 0.113668 67
  241.1972 0.427486 250
  255.2132 0.090709 53
//