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MassBank Record: MSBNK-MSSJ-MSJ00436

Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V

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

ACCESSION: MSBNK-MSSJ-MSJ00436
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.02.09
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0f72-1940000000-99a992dab9c90f324bb3
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  55.0555 0.281 139
  57.0712 0.120 59
  67.0557 0.150 74
  69.0713 0.261 130
  71.0870 0.074 37
  79.0558 0.122 60
  81.0715 0.378 188
  83.0871 0.235 117
  91.0559 0.186 92
  93.0715 0.337 167
  95.0871 0.852 422
  97.1028 0.416 206
  105.0715 0.435 216
  107.0871 0.818 406
  109.1028 0.810 402
  111.0822 0.126 62
  117.0716 0.073 36
  119.0872 0.982 487
  121.1028 0.688 341
  123.1185 0.306 152
  131.0871 0.354 175
  133.1028 1.051 521
  135.1184 0.573 284
  137.1342 0.102 51
  143.0872 0.158 78
  145.1029 0.970 481
  147.1184 0.992 492
  149.1341 0.258 128
  151.0770 0.068 34
  151.1134 0.069 34
  153.0928 0.074 37
  155.0875 0.055 27
  157.1029 0.415 206
  159.1186 1.620 803
  161.0979 0.077 38
  161.1341 0.678 336
  163.1498 0.204 101
  165.0928 0.125 62
  169.1029 0.130 65
  171.1186 0.457 226
  173.1342 0.775 384
  175.1134 0.097 48
  175.1499 0.402 200
  177.0928 0.065 32
  177.1656 0.112 55
  179.1086 0.121 60
  183.1186 0.198 98
  185.1343 0.458 227
  187.1499 0.936 464
  189.1292 0.060 30
  189.1655 1.006 499
  191.1085 0.099 49
  191.1813 0.117 58
  193.1243 0.090 45
  195.1182 0.060 30
  197.1343 0.220 109
  199.1499 0.588 292
  201.1656 2.015 999
  203.1448 0.057 28
  203.1812 0.481 239
  205.1242 0.069 34
  205.1605 0.100 50
  207.1398 0.068 34
  207.1761 0.134 67
  209.1341 0.108 54
  211.1500 0.329 163
  213.1657 0.611 303
  215.1813 0.465 231
  217.1968 0.097 48
  219.1399 0.069 34
  219.1763 0.075 37
  223.1501 0.173 86
  225.1656 0.414 205
  227.1814 0.435 216
  229.1970 0.101 50
  237.1657 0.159 79
  239.1813 0.342 169
  241.1969 0.250 124
  243.1765 0.058 29
  245.1555 0.072 35
  245.1918 0.102 51
  251.1815 0.135 67
  253.1970 0.269 133
  255.2124 0.088 44
  257.1920 0.062 31
  265.1969 0.078 39
  267.2127 0.095 47
  269.2280 0.106 53
  271.2075 0.082 40
  279.2125 0.084 42
  293.2281 0.475 235
  295.2437 1.365 677
  311.2387 0.881 437
  313.2544 0.356 176
  315.2334 0.085 42
  355.2644 0.103 51
  405.3528 0.219 108
  423.3632 0.206 102
  451.3580 0.398 197
//

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