ACCESSION: MSBNK-Nihon_Univ-NU000421
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.02)
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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446936
CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N
CH$LINK: LIPIDBANK BBA0061
CH$LINK: PUBCHEM CID:5283848

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-4900300000-bd663eccc08aed77e33e
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  59.22571 0.7982 8
  62.19221 2.5323 25
  69.181 37.0383 370
  69.33888 0.0679 1
  70.18278 0.4967 5
  75.18005 12.0589 120
  76.18337 0.3262 3
  85.17771 0.1983 2
  87.15346 0.193 2
  89.1682 1.0558 11
  97.091 0.2119 2
  99.13326 0.8928 9
  113.09197 100 999
  113.36021 0.5056 5
  113.75022 0.7017 7
  114.09412 2.08 21
  115.09518 0.4278 4
  125.09455 0.1594 2
  153.09972 2.3125 23
  155.04122 0.4358 4
  167.05388 0.9159 9
  181.02933 0.4812 5
  212.11646 1.1526 12
  227.01246 2.8249 28
  228.02281 0.1747 2
  248.99111 5.1047 51
  249.99752 0.2511 3
  255.26495 0.622 6
  283.29651 0.216 2
  294.99567 0.1786 2
  311.19156 0.2497 2
  325.21259 0.2376 2
  344.11965 0.4156 4
  362.96843 0.2954 3
  384.95328 0.4759 5
  407.28854 15.8211 158
  407.78891 1.662 17
  408.2951 4.2077 42
  409.29654 0.6453 6
  439.3116 7.0449 70
  440.32099 2.076 21
  441.32639 0.4373 4
  443.26382 0.6366 6
  444.2811 0.1688 2
  445.26675 0.2157 2
  453.2909 6.519 65
  454.29989 2.0782 21
  455.30909 0.3894 4
  467.30763 0.2133 2
  475.27327 1.5077 15
  476.28159 0.4523 5
  505.28889 0.2627 3
  521.27245 3.1523 31
  522.27973 0.8426 8
  523.28865 0.2281 2
  543.25963 0.4226 4
  561.32259 0.2808 3
  611.41111 2.4655 25
  611.91152 1.9711 20
  612.41118 0.9502 9
  612.90731 0.3744 4
  620.35908 0.2236 2
  622.39624 0.5092 5
  622.90813 0.4607 5
  623.40969 0.2051 2
  657.23266 0.2293 2
  815.55599 4.5231 45
  816.5535 2.157 22
  817.05214 0.3126 3
  817.57651 0.6619 7
  826.54865 0.2748 3
  827.05218 0.2867 3
  837.54607 1.2334 12
  838.54164 0.7575 8
//