ACCESSION: MSBNK-Nihon_Univ-NU000477
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-014i-9211000000-30dfde8dcefe3afc18e7
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.19949 0.9687 10
  59.16733 0.297 3
  61.13591 1.8663 19
  62.13438 2.2075 22
  63.18961 0.247 2
  69.12873 100 999
  69.33954 1.0928 11
  69.64403 1.8704 19
  70.1272 1.8714 19
  73.12866 2.4967 25
  79.06846 0.5227 5
  85.12459 0.8441 8
  89.11597 0.4894 5
  93.11976 0.3922 4
  113.04446 13.6015 136
  114.04846 0.311 3
  125.04776 0.3333 3
  153.05818 0.4111 4
  154.99728 8.889 89
  156.00428 0.2159 2
  157.14728 0.155 2
  167.01185 1.942 19
  187.0102 1.6805 17
  199.02741 0.1728 2
  199.17541 0.1771 2
  205.16735 0.1716 2
  212.07783 2.1542 22
  213.08335 0.328 3
  227.20496 0.4098 4
  241.22034 0.2532 3
  248.95901 7.1768 72
  249.18872 0.135 1
  249.96576 0.3758 4
  255.23294 1.0665 11
  256.23418 0.1544 2
  283.2616 0.3749 4
  290.95027 0.2211 2
  302.96951 0.2939 3
  384.93731 1.2165 12
  391.28413 13.9497 139
  392.28885 4.0455 40
  393.29837 0.6657 7
  423.3146 1.052 11
  424.31491 0.3497 3
  438.9481 0.5255 5
  445.29769 0.6454 6
  446.30619 0.1663 2
  489.28922 0.3666 4
  492.96109 0.2016 2
  520.91414 1.9228 19
  521.9163 0.1693 2
  527.26619 0.8525 9
  528.26467 0.2598 3
  574.92823 0.502 5
  656.896 0.6132 6
  663.24631 0.1762 2
  710.90579 0.2996 3
  783.59081 0.4301 4
  784.59371 0.247 2
  792.86182 0.4527 5
  805.56664 0.4025 4
  806.57934 0.238 2
//