ACCESSION: MSBNK-Nihon_Univ-NU000479
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-3119200000-b46d4d41d33a62920d83
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  61.1366 3.7531 37
  62.13433 7.2155 72
  63.10851 0.4584 5
  64.10425 3.5445 35
  65.10997 1.3602 14
  69.12596 14.361 143
  73.12928 1.5784 16
  79.06836 10.5597 105
  80.06622 0.9174 9
  81.0216 0.4288 4
  85.12537 0.9546 10
  89.11544 0.689 7
  93.11939 0.7924 8
  97.03987 0.4696 5
  113.04515 9.7962 98
  114.04656 0.2855 3
  141.03744 0.6691 7
  153.05932 0.342 3
  154.99767 6.4072 64
  156.02397 0.3142 3
  167.01237 3.5336 35
  173.02113 0.3354 3
  183.02093 0.3106 3
  187.01219 2.2938 23
  197.97379 0.5274 5
  199.02923 0.7645 8
  205.16486 0.4063 4
  210.98921 0.6394 6
  212.07713 0.5928 6
  225.00334 0.3366 3
  226.99883 0.301 3
  227.2033 0.3868 4
  248.95879 24.0694 240
  249.96673 1.3351 13
  250.98966 0.3963 4
  255.2335 1.2362 12
  283.26245 0.7291 7
  302.96788 0.5565 6
  373.27984 0.3573 4
  384.94058 4.0201 40
  391.28315 100 999
  391.80548 0.4848 5
  392.2879 28.6713 286
  393.29642 4.7933 48
  394.29842 0.4475 4
  409.23543 3.6264 36
  410.24399 1.2163 12
  411.25324 8.6249 86
  412.25499 2.2028 22
  413.26725 0.6994 7
  423.31358 7.4378 74
  424.31456 2.3628 24
  425.31879 0.4232 4
  433.27633 3.6869 37
  434.28247 1.2821 13
  435.27416 0.3986 4
  438.94813 1.5059 15
  445.30025 0.6332 6
  449.25433 0.3876 4
  450.316 0.2801 3
  451.23354 0.5255 5
  453.2501 0.5572 6
  455.25844 0.738 7
  463.24799 1.3755 14
  464.2573 0.3347 3
  465.2678 0.9589 10
  466.29161 0.31 3
  467.28058 0.5385 5
  482.93447 0.2691 3
  485.28751 0.2707 3
  487.28955 0.5559 6
  492.95632 0.3973 4
  503.30579 0.3989 4
  517.2711 0.3247 3
  520.91765 3.3448 33
  521.91833 0.338 3
  527.26971 0.9368 9
  549.25146 0.3521 4
  553.31496 0.2497 2
  574.928 0.7299 7
  581.27633 0.4202 4
  629.29902 0.2125 2
  656.90049 0.5869 6
  657.28505 0.232 2
  669.52595 0.4543 5
  717.24734 0.3859 4
  799.22661 0.5769 6
  805.56687 4.0954 41
  806.57041 2.5619 26
  807.57655 0.8924 9
  827.5463 0.6196 6
  828.54999 0.289 3
  859.5595 0.5978 6
  860.56671 0.3535 4
  881.56242 0.5319 5
  941.53175 0.4349 4
  947.50492 0.3174 3
  963.52445 0.2897 3
//