ACCESSION: MSBNK-MSSJ-MSJ00437
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.10.28
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a4j-2920000000-818ca2a9aae06ecb7e95
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  43.0553 0.0274 18
  55.0555 0.4836 312
  57.0711 0.1454 94
  65.0399 0.0305 20
  67.0556 0.2848 184
  69.0713 0.3737 241
  71.0870 0.0600 39
  77.0400 0.1081 70
  79.0558 0.2583 167
  81.0714 0.5013 323
  83.0869 0.2375 153
  91.0558 0.4265 275
  93.0714 0.5453 352
  95.0870 0.9226 595
  97.0662 0.0415 27
  97.1026 0.2708 175
  103.0558 0.0274 18
  105.0714 0.7937 512
  107.0870 0.9718 627
  109.1027 0.6977 450
  111.0819 0.1188 77
  115.0558 0.0336 22
  117.0715 0.1642 106
  119.0870 1.2501 806
  121.1027 0.6253 403
  123.0820 0.0453 29
  123.1184 0.2183 141
  128.0635 0.0462 30
  129.0714 0.1090 70
  130.0793 0.0448 29
  131.0870 0.5460 352
  133.0662 0.0306 20
  133.1026 1.1273 727
  135.0820 0.0510 33
  135.1183 0.4468 288
  137.0976 0.0362 23
  137.1340 0.0524 34
  141.0714 0.0392 25
  142.0792 0.0753 49
  143.0871 0.3102 200
  144.0949 0.0987 64
  145.1027 1.1205 722
  147.0820 0.0506 33
  147.1183 0.8546 551
  149.0977 0.0344 22
  149.1340 0.1399 90
  151.0768 0.0462 30
  151.1133 0.0464 30
  153.0926 0.0421 27
  155.0870 0.1059 68
  156.0949 0.0767 49
  157.1027 0.5701 368
  158.1105 0.1025 66
  159.1184 1.5496 999
  160.1259 0.0362 23
  161.0978 0.0603 39
  161.1340 0.4866 314
  163.1135 0.0370 24
  163.1497 0.0924 60
  165.0925 0.0491 32
  169.1027 0.2066 133
  170.1103 0.0633 41
  171.1184 0.5210 336
  172.1261 0.0829 53
  173.1340 0.6250 403
  175.1134 0.0554 36
  175.1497 0.2222 143
  177.1654 0.0399 26
  181.1028 0.0609 39
  183.1185 0.2608 168
  184.1261 0.0585 38
  185.1340 0.3963 255
  186.1417 0.0590 38
  187.1497 0.5029 324
  189.1654 0.4257 274
  195.1186 0.1032 67
  197.1341 0.2393 154
  199.1497 0.3932 253
  201.1653 0.7776 501
  203.1810 0.1446 93
  209.1342 0.1234 80
  210.1418 0.0519 33
  211.1497 0.2759 178
  213.1656 0.3199 206
  215.1812 0.1568 101
  223.1497 0.1584 102
  225.1654 0.3367 217
  226.1733 0.0524 34
  227.1810 0.2252 145
  237.1654 0.1367 88
  239.1811 0.2266 146
  241.1966 0.1139 73
  251.1808 0.0976 63
  253.1967 0.1570 101
  265.1968 0.0699 45
  279.2121 0.0703 45
  280.2199 0.0644 42
  293.2280 0.1659 107
  295.2437 0.3756 242
  311.2385 0.1572 101
//