MassBank Record: NU000376



 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000376
RECORD_TITLE: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446981 CH$LINK: INCHIKEY UYVVLXVBEQAATF-NFPFKHQXSA-N CH$LINK: LIPIDBANK BBA0114 CH$LINK: PUBCHEM 5283893
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-9100810040-4d8c2c628333b6cf8556 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 58.99645 5.9686 60 61.97171 100 999 63.97385 0.5599 6 68.98124 5.5439 55 80.90281 0.2822 3 89.01232 0.8878 9 92.9137 1.4077 14 94.90723 1.2286 12 98.94016 1.9609 20 112.97231 14.0616 140 113.97692 0.3091 3 119.9365 1.8835 19 121.93289 0.3509 4 146.95993 0.9059 9 365.24036 1.0098 10 393.28546 1.7955 18 394.31462 0.3109 3 395.27481 0.7382 7 423.27667 4.2737 43 424.27148 1.2071 12 425.26746 0.2071 2 437.28563 1.1833 12 438.28442 0.3092 3 443.25824 0.4054 4 459.24434 38.3599 383 460.25525 11.4504 114 461.24195 11.624 116 462.25505 5.2672 53 465.2883 0.16 2 467.27352 0.2667 3 473.26734 12.039 120 474.25505 2.4991 25 475.25664 5.8864 59 477.90694 0.0738 1 481.23665 0.9728 10 482.23263 0.2481 2 483.29443 0.7464 7 486.26587 6.5206 65 487.26705 1.7736 18 488.26925 0.3973 4 500.28377 2.5049 25 501.27287 5.3302 53 502.24975 1.4989 15 503.28046 1.7989 18 504.25929 0.3783 4 517.23146 1.661 17 518.22376 0.5958 6 519.20358 1.168 12 528.26678 0.9844 10 531.23735 0.4611 5 537.27179 0.7712 8 543.28536 1.1719 12 544.27483 0.6396 6 545.27897 0.5901 6 551.29555 0.2947 3 570.33125 0.5001 5 847.55717 6.142 61 848.58691 6.1345 61 850.57951 0.42 4 861.58057 4.4564 45 862.58417 4.9192 49 875.63182 0.752 8 876.57377 0.4181 4 883.53193 11.0597 110 884.54823 6.3768 64 885.54757 12.293 123 889.60333 0.3967 4 890.62311 0.1912 2 897.56606 5.1235 51 898.55507 3.1779 32 899.52694 3.1575 32 905.56427 0.9263 9 906.57541 0.5295 5 907.53385 0.5552 6 910.57226 0.3746 4 911.5684 1.0397 10 912.58289 0.574 6 913.58012 0.5564 6 914.6492 0.3064 3 919.55711 0.2257 2 920.54027 0.3199 3 925.55358 2.6439 26 927.56271 0.6681 7 928.58605 0.2023 2 939.55486 0.5288 5 941.57913 0.3226 3 //