ACCESSION: MSBNK-Nihon_Univ-NU000446
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446984
CH$LINK: INCHIKEY WGGZRKVUOFMQHM-VCELIZGUSA-N
CH$LINK: LIPIDBANK BBA0116
CH$LINK: PUBCHEM CID:5283896

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$SPLASH: splash10-052k-1001933362-db99570cf243366d85b8
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  68.98471 43.8564 438
  113.98638 3.5325 35
  295.32933 6.232 62
  301.94917 5.3435 53
  304.38112 5.1885 52
  308.17663 17.027 170
  311.16344 19.5842 196
  313.18351 1.568 16
  315.06364 7.641 76
  325.19666 16.6184 166
  327.19773 4.3732 44
  395.22209 4.4581 45
  402.29483 5.205 52
  423.28297 34.7244 347
  424.27779 12.5368 125
  428.23219 9.1352 91
  432.24168 15.8047 158
  437.18123 7.4256 74
  443.25244 5.8043 58
  448.15453 1.995 20
  451.24141 10.5134 105
  459.2512 88.9408 889
  461.2615 22.8269 228
  469.26998 3.1837 32
  473.28725 2.7768 28
  476.22784 16.6999 167
  479.26784 4.0642 41
  481.28264 20.1832 202
  486.27316 77.2302 772
  487.27435 27.0186 270
  495.43901 7.7613 78
  501.30679 11.7825 118
  507.24894 7.4596 75
  510.58597 7.0214 70
  515.8864 10.2759 103
  519.21139 6.7326 67
  527.29991 6.9455 69
  537.27989 11.1861 112
  543.47214 6.4107 64
  554.65765 15.7381 157
  563.26841 9.339 93
  566.51805 5.5779 56
  567.37403 16.7403 167
  570.9734 5.9711 60
  574.34402 10.875 109
  580.30552 5.6697 57
  582.47968 8.6849 87
  602.46146 14.9416 149
  604.8796 6.6573 67
  610.38544 8.2945 83
  613.41772 5.5606 56
  619.44615 8.9571 89
  635.92364 16.3413 163
  643.39114 7.3152 73
  650.37609 8.3287 83
  653.17461 7.1528 71
  657.26277 14.797 148
  658.2301 6.0444 60
  663.44169 9.631 96
  670.64118 7.9089 79
  681.53635 6.2981 63
  685.35728 6.3383 63
  689.48289 21.061 210
  705.4985 7.8015 78
  708.617 7.3401 73
  717.52431 14.6807 147
  721.47635 4.4921 45
  724.50302 4.0057 40
  735.47387 8.4405 84
  745.99587 9.1203 91
  749.49292 16.6025 166
  753.48339 6.7104 67
  758.57158 6.1305 61
  763.53033 24.3767 244
  770.46699 4.489 45
  775.4644 16.9472 169
  793.09084 12.7627 127
  813.5187 6.7104 67
  834.80214 5.2459 52
  847.57027 100 999
  848.58286 62.1284 621
  865.52521 13.6122 136
  866.60051 4.9063 49
  875.73262 13.9278 139
  878.07115 6.35 63
  883.54568 42.8884 428
  885.56136 17.0788 171
  894.79256 6.8321 68
  897.58007 6.3221 63
  901.6633 24.5227 245
  910.56874 16.3983 164
  911.58268 11.2614 113
  917.58891 10.1232 101
  925.4247 12.4537 124
  947.6074 7.0123 70
  953.20322 12.1505 121
  961.60954 4.0755 41
  990.83055 6.5664 66
  995.65954 17.1814 172
//