ACCESSION: MSBNK-MSSJ-MSJ00434
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.12.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0uxr-0121900000-ac0813bd24f9f7cd8573
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  95.087 0.2109 11
  97.1026 0.1465 7
  109.1027 0.4539 23
  119.0871 0.1957 10
  121.1027 0.1948 10
  133.1027 0.1849 9
  135.1183 0.1612 8
  145.1027 0.2211 11
  147.1183 0.2553 13
  149.1339 0.2791 14
  159.1184 0.6007 30
  161.134 0.2231 11
  163.1497 0.2612 13
  173.134 0.2375 12
  175.1496 0.2327 12
  187.1497 1.0188 51
  189.1653 1.4622 73
  191.181 0.4857 24
  193.1239 0.4513 23
  199.1498 0.2735 14
  201.1653 4.0995 205
  203.181 1.0544 53
  205.1602 0.2185 11
  207.1759 1.0707 54
  213.1654 0.8269 41
  215.1811 0.7032 35
  217.1966 0.4271 21
  247.1709 0.3662 18
  249.1866 0.2589 13
  261.1865 0.6001 30
  263.2021 0.7153 36
  293.2279 0.6088 30
  295.2434 3.8298 192
  311.2383 1.6067 80
  313.2539 2.9094 146
  315.2332 0.8427 42
  355.2642 1.1428 57
  367.2642 0.4585 23
  405.3523 0.8995 45
  423.3627 2.332 117
  433.3471 1.3279 66
  451.3573 19.9679 999
  469.3676 19.8167 991
//