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MassBank Record: MSBNK-MSSJ-MSJ00438

Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00438
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.01.17
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 469.367622
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a5a-3900000000-fffe7155ebec26dba2ae
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  43.0553 0.05092 41
  53.0398 0.01997 16
  55.0554 0.59114 481
  57.0349 0.02613 21
  57.0712 0.13854 113
  65.04 0.0462 38
  67.0556 0.38093 310
  69.0713 0.35964 293
  71.0869 0.03523 29
  77.04 0.173 141
  79.0557 0.36112 294
  81.0714 0.51401 418
  83.087 0.1726 140
  91.0558 0.66131 538
  93.0714 0.60538 493
  95.0871 0.75864 617
  97.0663 0.03422 28
  97.1027 0.12205 99
  103.0558 0.04702 38
  105.0714 1.03227 840
  107.087 0.83471 679
  109.1027 0.45082 367
  111.082 0.08761 71
  115.0558 0.05581 45
  116.0637 0.02383 19
  117.0714 0.24835 202
  119.0871 1.2274 999
  121.1027 0.41293 336
  123.082 0.03361 27
  123.1184 0.111 90
  128.0636 0.0845 69
  129.0715 0.18361 149
  130.0793 0.08446 69
  131.0871 0.60999 496
  133.1027 0.88842 723
  135.0821 0.04274 35
  135.1183 0.24118 196
  141.0714 0.06552 53
  142.0792 0.15425 126
  143.0871 0.40013 326
  144.0949 0.16676 136
  145.1028 0.93616 762
  147.082 0.03491 28
  147.1184 0.51793 422
  149.1341 0.0557 45
  155.0871 0.14491 118
  156.0949 0.14203 116
  157.1027 0.55019 448
  158.1105 0.1326 108
  159.1184 1.02944 838
  161.1341 0.24591 200
  167.0871 0.04098 33
  168.095 0.0423 34
  169.1028 0.2264 184
  170.1106 0.09131 74
  171.1184 0.41049 334
  172.1263 0.08169 66
  173.1341 0.35909 292
  175.1496 0.0866 70
  181.1027 0.08612 70
  182.1106 0.05624 46
  183.1184 0.25232 205
  184.126 0.06401 52
  185.1341 0.24436 199
  186.1418 0.0482 39
  187.1497 0.19039 155
  189.1655 0.12137 99
  195.1183 0.11274 92
  196.1263 0.06234 51
  197.1342 0.18673 152
  199.1497 0.18334 149
  201.1654 0.22086 180
  209.1342 0.11141 91
  210.1418 0.05899 48
  211.1497 0.1843 150
  213.1655 0.12299 100
  223.1496 0.11123 91
  225.1655 0.17163 140
  227.1813 0.08102 66
  237.1655 0.09069 74
  239.1812 0.10207 83
  253.1968 0.05458 44
  265.197 0.07058 57
//

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