ACCESSION: MSBNK-Nihon_Univ-NU000519
RECORD_TITLE: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-4121900000-2d256d7068152ccd0146
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  59.21419 1.8 18
  60.24283 15.0 150
  61.24609 3.7 37
  62.27467 0.6 6
  67.43742 13.5 135
  71.54962 0.7 7
  75.59531 0.9 9
  77.63985 51.5 514
  78.21761 0.3 3
  78.66365 1.8 18
  79.64258 8.7 87
  81.7242 1.9 19
  83.76445 0.6 6
  87.87212 1.4 14
  91.89796 3.0 30
  93.93242 2.0 20
  96.0041 1.4 14
  98.02672 2.0 20
  100.05859 0.7 7
  112.28007 14.3 143
  115.33223 0.6 6
  119.33446 0.6 6
  124.45244 0.5 5
  126.37452 3.1 31
  138.59405 1.3 13
  146.63804 0.5 5
  152.73918 1.4 14
  154.69464 3.6 36
  155.73715 0.3 3
  166.79071 3.1 31
  170.76077 2.4 24
  172.77593 1.0 10
  182.88876 2.4 24
  184.91664 0.3 3
  186.89311 1.2 12
  194.92619 0.4 4
  197.89306 2.1 21
  198.95113 0.6 6
  210.94951 0.8 8
  226.9722 0.4 4
  231.98722 0.5 5
  232.98498 6.0 60
  233.99179 0.4 4
  248.97476 36.9 369
  249.98605 1.9 19
  250.99399 0.4 4
  255.25974 0.6 6
  297.21024 0.4 4
  307.01737 0.5 5
  311.20122 1.1 11
  325.22337 1.7 17
  339.23652 1.7 17
  341.23562 0.3 3
  343.29518 0.4 4
  344.12772 1.2 12
  353.01695 1.7 17
  355.23394 0.6 6
  367.23454 0.3 3
  368.98804 4.0 40
  370.27565 0.4 4
  371.28531 1.0 10
  373.30246 0.9 9
  379.28082 0.5 5
  383.27807 0.7 7
  384.96295 4.6 46
  387.2824 1.5 15
  389.30144 2.0 20
  390.29769 0.6 6
  391.30147 1.3 13
  395.25134 2.8 28
  396.25078 1.0 10
  397.26231 0.7 7
  399.2112 0.2 2
  401.29843 1.4 14
  402.2968 0.4 4
  403.3005 0.4 4
  405.29326 1.5 15
  407.29719 100.0 999
  408.30137 28.7 287
  409.02672 0.2 2
  409.30973 5.6 56
  410.30856 0.7 7
  411.29045 0.5 5
  413.30517 0.5 5
  415.23985 0.4 4
  419.30096 1.5 15
  420.30652 0.5 5
  421.31316 1.5 15
  422.33513 0.6 6
  423.3289 0.9 9
  425.26109 2.0 20
  426.26011 0.6 6
  427.27516 1.9 19
  429.2889 1.0 10
  433.30802 0.7 7
  439.32684 12.1 121
  440.3428 3.5 35
  441.33198 0.9 9
  442.28911 0.3 3
  443.29738 0.6 6
  445.33196 0.7 7
  447.30894 0.6 6
  449.28846 2.0 20
  450.30951 0.6 6
  451.32698 2.6 26
  452.33916 0.7 7
  453.33476 0.6 6
  455.31315 0.5 5
  457.29448 0.8 8
  459.30162 1.2 12
  461.30972 1.4 14
  463.31474 0.4 4
  465.26824 6.4 64
  466.27326 1.7 17
  467.27547 2.8 28
  468.26456 0.9 9
  469.26853 0.4 4
  471.27932 1.3 13
  472.29371 0.4 4
  473.28561 0.4 4
  475.31423 0.4 4
  481.2822 0.7 7
  483.32638 0.6 6
  485.28745 0.5 5
  487.25301 1.9 19
  488.26573 0.6 6
  489.26993 1.1 11
  490.29869 0.4 4
  503.31879 0.4 4
  504.96861 1.2 12
  511.28153 0.2 2
  513.28439 0.3 3
  519.32152 0.5 5
  520.94982 1.6 16
  523.28002 0.3 3
  527.3259 0.6 6
  535.32341 5.5 55
  536.33272 1.4 14
  537.34641 0.8 8
  543.29381 0.6 6
  545.26856 0.8 8
  563.27724 0.2 2
  565.29062 0.4 4
  567.35712 0.7 7
  579.28057 0.3 3
  583.3455 1.0 10
  603.27328 0.2 2
  655.31106 0.5 5
  671.30891 0.5 5
  685.46111 0.3 3
  821.53212 1.3 13
  822.53002 0.6 6
  837.50257 5.5 55
  838.49551 3.1 31
  839.49604 1.1 11
  843.51817 0.5 5
  859.47451 0.6 6
  881.4684 0.6 6
  895.42607 0.5 5
  917.4475 0.4 4
  959.53719 0.2 2
//