ACCESSION: MSBNK-Nihon_Univ-NU000514
RECORD_TITLE: 3b,6b,7a-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$NAME: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446944
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HJNWHKLXSA-N
CH$LINK: LIPIDBANK BBA0070
CH$LINK: PUBCHEM CID:5283856

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$SPLASH: splash10-0a4r-2001900020-4f06c50a7e4b65841151
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  59.21289 1.7 17
  60.24216 8.5 85
  61.2448 2.5 25
  62.27015 0.8 8
  67.43693 8.2 82
  77.63951 40.2 402
  78.66392 1.3 13
  79.6413 2.5 25
  83.84079 1.0 10
  87.91812 1.2 12
  96.00371 1.5 15
  112.28016 7.7 77
  115.33087 0.8 8
  126.37444 3.6 36
  128.50891 0.8 8
  152.73775 2.0 20
  154.69333 3.7 37
  166.79106 3.6 36
  172.83712 0.6 6
  182.88728 1.4 14
  186.89357 1.6 16
  197.88918 0.9 9
  198.95084 0.8 8
  210.94971 0.9 9
  248.97412 28.1 281
  249.98316 1.5 15
  251.00363 0.3 3
  311.20457 0.6 6
  325.2243 1.2 12
  339.22961 0.9 9
  341.27256 0.8 8
  353.26896 0.8 8
  355.26109 0.9 9
  359.28848 0.7 7
  369.26565 1.8 18
  371.28573 4.6 46
  372.28621 1.3 13
  375.28452 1.4 14
  384.96175 3.5 35
  387.27637 7.5 75
  388.27941 1.8 18
  389.2906 11.8 118
  390.29552 3.4 34
  391.29736 0.6 6
  395.24669 3.2 32
  396.2562 0.9 9
  397.26181 0.5 5
  403.28271 1.5 15
  404.29681 0.5 5
  405.28354 18.2 182
  406.28691 5.1 51
  407.29618 100.0 999
  408.30053 28.7 287
  409.28155 12.4 124
  410.27792 2.7 27
  411.2822 0.7 7
  417.29845 0.3 3
  419.30375 1.5 15
  420.30657 0.4 4
  421.31015 5.5 55
  422.31759 1.6 16
  423.2964 1.0 10
  425.30587 1.1 11
  427.27259 1.9 19
  428.27936 0.7 7
  429.28428 7.1 71
  430.28953 1.7 17
  431.29921 0.4 4
  437.31091 4.8 48
  438.31654 1.5 15
  439.32294 63.7 636
  440.32941 18.7 187
  440.8883 0.4 4
  441.33073 3.3 33
  442.35126 0.5 5
  443.28576 1.2 12
  449.29604 0.6 6
  450.3238 0.3 3
  451.33319 0.8 8
  453.31129 0.7 7
  459.30419 0.9 9
  461.31091 5.8 58
  462.31917 1.9 19
  463.3206 0.5 5
  465.26715 3.0 30
  466.27578 0.8 8
  467.27196 1.3 13
  471.2805 0.7 7
  481.28884 0.6 6
  483.33677 1.0 10
  485.29578 0.4 4
  487.26048 0.4 4
  489.30112 0.8 8
  492.29024 0.8 8
  503.27009 0.5 5
  519.33378 0.9 9
  520.33848 0.4 4
  520.95215 2.0 20
  543.2893 1.3 13
  583.35349 2.3 23
  584.35374 0.6 6
  685.53545 0.7 7
  815.53441 1.5 15
  816.53634 0.6 6
  835.48075 0.9 9
  837.48626 38.6 386
  838.49184 21.0 210
  839.49768 7.3 73
  840.50821 3.1 31
  851.47525 1.8 18
  852.47961 0.7 7
  853.48991 0.5 5
  859.47015 2.4 24
  860.47345 1.4 14
  861.47779 0.4 4
  881.47169 1.6 16
  882.4768 1.1 11
  883.48472 0.5 5
//