ACCESSION: MSBNK-Nihon_Univ-NU000480
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2015.02.04)
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

CH$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446911
CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N
CH$LINK: LIPIDBANK BBA0027

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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0007-4479710020-94b09b2f21b1eedf6e18
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  63.10738 11.3782 114
  64.10409 8.1593 82
  64.75668 0.7446 7
  73.13063 2.7548 28
  79.06854 32.1746 321
  80.06603 2.8183 28
  81.02276 3.8417 38
  82.77647 1.2196 12
  85.12611 2.3323 23
  88.08045 0.6449 6
  88.38825 0.4897 5
  89.11804 1.5481 15
  89.74553 0.5411 5
  93.12116 0.9562 10
  95.15052 0.4858 5
  100.07682 0.9253 9
  113.04493 29.78 298
  113.68994 0.6543 7
  114.04968 0.9871 10
  146.66653 0.7919 8
  147.11944 0.6211 6
  149.03112 0.6541 7
  154.99787 15.3254 153
  155.49416 0.6112 6
  156.00231 0.6288 6
  164.59987 1.0029 10
  167.01138 14.7204 147
  168.00912 0.3524 4
  169.00371 0.5388 5
  170.95997 0.4072 4
  173.02444 1.4628 15
  180.98847 0.9201 9
  181.97769 1.8977 19
  183.02093 2.0093 20
  187.00981 6.5092 65
  191.71876 0.6364 6
  204.98422 1.1398 11
  210.98709 1.836 18
  226.99465 1.8974 19
  245.64664 0.5724 6
  246.0915 0.7526 8
  248.95822 100 999
  249.96543 5.8587 59
  250.97332 1.4161 14
  261.05646 0.6376 6
  281.23212 1.7454 17
  302.96732 2.6236 26
  330.96271 0.945 9
  346.97309 0.8386 8
  384.93912 17.3877 174
  385.94014 1.3385 13
  387.25953 1.4739 15
  389.26659 1.6734 17
  391.28287 88.568 885
  392.29119 26.8169 268
  393.2934 5.8426 58
  395.27237 0.5875 6
  400.97211 0.9505 9
  407.24095 0.9898 10
  408.22429 0.4425 4
  409.23579 32.3428 323
  410.2402 9.2915 93
  411.25296 22.3429 223
  412.25635 5.6716 57
  413.26903 1.2212 12
  414.27282 1.1988 12
  418.06661 0.457 5
  423.31507 7.0919 71
  424.31548 1.7195 17
  425.29461 2.033 20
  433.27576 3.8281 38
  438.94807 6.9379 69
  439.94276 0.4395 4
  451.23284 4.1101 41
  453.24627 3.735 37
  454.24981 1.1605 12
  455.26378 1.1648 12
  463.24422 5.4119 54
  465.26334 1.4896 15
  473.24826 0.7785 8
  485.28916 1.3095 13
  486.28549 1.2855 13
  499.23229 1.0229 10
  505.25756 2.2238 22
  519.27675 1.151 11
  520.9134 12.0906 121
  521.92546 1.2339 12
  527.26865 3.5932 36
  563.27856 0.7309 7
  571.27429 1.6076 16
  573.26996 0.6652 7
  574.92934 2.4493 24
  581.27277 1.8809 19
  625.3485 0.7273 7
  629.28495 1.2306 12
  649.52982 1.2142 12
  652.27109 0.5241 5
  656.89853 2.1104 21
  677.55825 1.1775 12
  710.9135 1.0093 10
  713.28884 0.559 6
  729.55857 0.9483 9
  792.87087 0.5864 6
  799.22888 2.2989 23
  801.26382 0.8463 8
  802.3441 0.663 7
  805.56466 16.6102 166
  806.57228 9.8064 98
  807.56878 3.0519 30
  808.57233 0.6611 7
  821.47318 0.4132 4
  825.53599 1.4178 14
  828.54091 1.5479 15
  829.54127 0.6424 6
  839.2516 0.6824 7
  847.52623 0.9229 9
  849.53442 0.8998 9
  853.22938 1.0027 10
  881.54998 2.1072 21
  882.55051 1.2339 12
  891.19504 0.7459 7
  935.16817 1.3867 14
  947.47286 0.5946 6
  973.03024 0.8993 9
  985.4685 1.0191 10
  987.27666 0.6039 6
  989.51877 0.5428 5
//