ACCESSION: MSBNK-Nihon_Univ-NU000520
RECORD_TITLE: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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$NAME: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446945
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UGHKWEQFSA-N
CH$LINK: LIPIDBANK BBA0071
CH$LINK: PUBCHEM CID:5283857

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$SPLASH: splash10-056r-7124920010-6936e03786b3cae0d71a
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  61.24554 39.7 397
  67.43805 25.4 254
  77.64026 100.0 999
  78.22911 0.5 5
  79.64282 26.4 264
  81.72506 4.4 44
  83.76553 1.3 13
  91.89811 11.5 115
  126.37607 9.1 91
  132.50591 1.2 12
  152.73901 4.3 43
  166.79152 12.5 125
  170.76217 8.1 81
  182.8887 11.8 118
  197.89233 5.6 56
  216.87159 1.3 13
  226.96959 2.2 22
  232.98676 37.4 374
  233.99504 1.6 16
  234.96607 1.5 15
  249.98633 9.6 96
  271.23619 1.7 17
  287.03635 1.2 12
  299.01767 1.2 12
  315.0291 1.8 18
  325.23095 3.3 33
  329.27063 1.2 12
  353.01934 12.2 122
  354.03386 1.2 12
  355.24788 1.4 14
  368.9873 29.2 292
  369.99787 3.4 34
  371.2935 1.9 19
  373.30408 2.5 25
  379.28075 4.6 46
  384.96237 25.2 252
  385.97585 1.1 11
  387.2856 2.1 21
  389.29997 3.5 35
  390.30312 1.3 13
  391.29905 1.9 19
  392.31217 0.7 7
  393.26507 1.3 13
  395.24947 14.0 140
  396.25686 3.8 38
  397.26091 2.3 23
  405.29465 2.7 27
  407.30085 87.1 870
  408.30732 25.8 258
  409.30393 6.4 64
  411.29641 2.0 20
  412.30952 1.0 10
  413.29402 1.8 18
  415.23468 1.2 12
  421.31556 2.3 23
  423.00816 2.9 29
  425.26111 3.4 34
  427.27472 4.3 43
  433.30855 1.8 18
  435.27029 1.5 15
  439.33014 11.6 116
  440.3381 3.2 32
  441.32317 1.1 11
  442.32359 0.7 7
  443.29991 2.8 28
  445.33227 1.8 18
  447.26823 1.4 14
  449.2908 4.8 48
  450.3153 1.9 19
  451.31867 3.4 34
  453.31455 1.4 14
  455.30286 1.9 19
  461.30756 2.8 28
  463.28944 1.8 18
  465.27217 14.9 149
  466.27704 4.5 45
  467.27673 6.4 64
  471.2834 4.8 48
  473.28197 2.2 22
  477.26415 1.2 12
  481.26454 1.3 13
  482.96927 2.2 22
  487.26069 5.4 54
  488.2652 2.0 20
  488.99965 6.4 64
  490.26795 1.1 11
  497.23874 0.9 9
  504.97285 14.8 148
  505.98307 1.3 13
  507.25879 1.1 11
  520.95107 16.5 165
  521.95573 2.0 20
  523.2613 1.6 16
  527.30877 1.7 17
  535.32431 19.9 199
  536.33652 6.8 68
  545.02136 1.9 19
  547.29818 1.5 15
  559.00176 1.2 12
  561.30895 1.6 16
  563.24473 1.5 15
  565.28805 1.9 19
  567.3719 1.3 13
  587.01145 1.1 11
  591.31974 1.1 11
  603.14791 1.9 19
  625.00574 0.8 8
  640.95258 3.5 35
  643.32132 0.7 7
  656.93301 2.0 20
  658.24995 0.7 7
  669.2633 1.0 10
  680.99451 0.7 7
  717.3546 1.4 14
  738.92195 0.9 9
  776.87842 1.4 14
  821.53513 5.4 54
  822.5286 3.1 31
  837.50155 18.4 184
  838.50441 10.1 101
  839.49907 3.6 36
  844.52452 1.5 15
  895.42971 1.7 17
  957.52866 1.0 10
//