ACCESSION: MSBNK-Nihon_Univ-NU000518
RECORD_TITLE: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.13
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446945
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UGHKWEQFSA-N
CH$LINK: LIPIDBANK BBA0071
CH$LINK: PUBCHEM CID:5283857

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0aor-7110900000-71e13b050b6e8dc4dc10
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  57.18534 0.8 8
  59.21402 8.3 83
  60.24289 25.8 258
  61.3292 0.7 7
  62.28825 0.5 5
  67.43661 74.9 748
  68.01079 0.4 4
  68.46722 1.0 10
  71.54978 1.6 16
  75.59434 1.0 10
  77.64008 36.0 360
  78.66386 0.8 8
  79.64266 6.4 64
  87.88139 1.1 11
  91.89815 2.7 27
  93.93217 1.6 16
  96.00751 1.3 13
  98.02768 2.2 22
  100.05816 0.7 7
  110.24959 0.2 2
  112.28027 16.5 165
  124.44908 1.7 17
  126.3757 2.1 21
  138.59274 3.5 35
  152.73881 1.4 14
  154.69423 4.9 49
  166.79252 1.7 17
  170.76207 2.0 20
  186.89388 1.6 16
  197.89194 0.9 9
  227.19299 1.3 13
  232.98623 3.9 39
  241.22855 0.7 7
  248.97625 16.8 168
  249.98705 0.9 9
  255.25759 2.9 29
  281.27862 0.7 7
  283.29968 1.0 10
  297.21139 0.6 6
  311.20445 1.4 14
  325.22162 1.7 17
  339.23287 1.5 15
  353.0196 0.5 5
  368.9894 1.7 17
  384.96544 1.8 18
  391.30397 0.6 6
  403.29229 0.6 6
  405.29203 1.0 10
  407.29824 100.0 999
  408.30314 28.3 283
  409.31038 5.1 51
  410.31587 0.6 6
  419.3019 2.0 20
  420.30741 0.6 6
  421.31969 2.3 23
  422.33217 0.5 5
  423.33355 0.4 4
  425.26497 0.7 7
  427.27349 0.7 7
  429.29051 0.9 9
  439.32708 13.5 135
  440.3399 3.9 39
  441.33979 0.7 7
  447.31951 0.6 6
  449.29104 1.7 17
  450.31502 0.7 7
  451.32874 2.5 25
  452.34046 0.7 7
  453.35235 1.4 14
  457.29861 0.8 8
  459.30442 1.1 11
  461.31641 2.2 22
  462.32605 0.7 7
  463.31921 0.5 5
  465.26766 6.5 65
  466.27517 2.0 20
  467.2758 2.6 26
  468.27266 0.8 8
  471.28265 0.5 5
  473.32507 0.4 4
  475.32076 0.8 8
  483.33135 0.6 6
  487.2606 1.0 10
  489.30515 1.0 10
  504.97434 0.6 6
  511.32431 0.4 4
  520.95012 0.9 9
  527.31905 0.7 7
  535.32566 2.3 23
  536.33296 0.8 8
  543.29513 1.4 14
  544.30751 0.5 5
  583.35547 0.9 9
  815.52964 2.9 29
  816.53538 1.5 15
  817.54136 0.5 5
  821.52202 0.8 8
  829.5383 0.7 7
  837.50306 3.4 34
  838.50255 1.9 19
  839.50103 0.6 6
//