ACCESSION: MSBNK-MSSJ-MSJ00435
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.12.24
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$NAME: Dehydroeburicoic acid
CH$COMPOUND_CLASS: Non-natural product; Bile acid
CH$FORMULA: C₃₁H₄₈O₃
CH$EXACT_MASS: 468.36035
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
CH$IUPAC: InChI=1S/C31H48O3/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/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
CH$LINK: CAS 6879-05-6
CH$LINK: CHEBI 80817
CH$LINK: CHEMSPIDER 26344258
CH$LINK: INCHIKEY ONFPYGOMAADWAT-OXUZYLMNSA-N
CH$LINK: PUBCHEM CID:15250826

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$FOCUSED_ION: PRECURSOR_M/Z 469.36762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w29-1983400000-3428b131dbe4034e7622
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  55.0555 0.09925 27
  57.0712 0.0551 15
  67.0556 0.05969 16
  69.0713 0.10491 29
  71.087 0.05353 15
  81.0714 0.17932 49
  83.0871 0.13063 36
  91.0558 0.07304 20
  93.0714 0.12985 35
  95.0871 0.50626 138
  97.1027 0.33905 92
  105.0715 0.16943 46
  107.0871 0.42531 116
  109.1027 0.62742 171
  111.082 0.09184 25
  119.0871 0.55096 150
  121.1027 0.45768 124
  123.1184 0.24655 67
  131.0872 0.17099 46
  133.1027 0.58425 159
  135.1183 0.41058 112
  137.1342 0.1054 29
  143.0872 0.05813 16
  145.1028 0.55616 151
  147.1183 0.66563 181
  149.1341 0.28443 77
  151.1133 0.05904 16
  153.0926 0.06951 19
  157.1028 0.19028 52
  159.1185 1.08074 294
  161.1341 0.51527 140
  163.1498 0.27376 74
  165.0926 0.14634 40
  167.1082 0.08357 23
  171.1184 0.26159 71
  173.1341 0.54513 148
  175.1135 0.10648 29
  175.1497 0.41078 112
  177.0926 0.06628 18
  177.1655 0.1844 50
  179.1084 0.20072 55
  179.1446 0.08964 24
  183.1186 0.10385 28
  185.1341 0.31247 85
  187.1498 1.08777 296
  189.1654 1.40977 383
  191.1083 0.15763 43
  191.1448 0.07252 20
  191.1811 0.26384 72
  193.1241 0.24677 67
  197.1342 0.13226 36
  199.1498 0.51999 141
  201.1654 3.28215 892
  203.1811 0.88011 239
  205.1241 0.10636 29
  205.1605 0.17624 48
  207.1398 0.14372 39
  207.1761 0.40976 111
  211.1499 0.24926 68
  213.1656 0.74446 202
  215.1812 0.72948 198
  217.1968 0.24393 66
  219.1397 0.10401 28
  219.1761 0.15299 42
  223.1499 0.10798 29
  225.1656 0.27725 75
  227.1812 0.34329 93
  229.1969 0.13516 37
  231.176 0.08659 24
  233.1552 0.08389 23
  237.1656 0.09936 27
  239.1811 0.27324 74
  241.1968 0.27563 75
  243.1761 0.09459 26
  245.1554 0.11585 31
  245.1918 0.20572 56
  247.1711 0.18485 50
  251.1814 0.11654 32
  253.1968 0.22619 61
  255.2123 0.10094 27
  259.1711 0.11245 31
  259.2074 0.10376 28
  261.1866 0.23427 64
  269.228 0.14891 40
  271.2075 0.15233 41
  293.228 0.65652 179
  295.2436 2.52655 687
  311.2384 2.14718 584
  313.2541 1.43952 391
  315.2334 0.40909 111
  329.2489 0.14568 40
  355.2644 0.53191 145
  367.2644 0.20221 55
  381.28 0.16209 44
  405.3526 0.57035 155
  423.3629 1.35485 368
  433.3475 0.47762 130
  451.3577 3.67427 999
  469.3302 0.29814 81
  469.3682 1.13513 309
//