MassBank Record: NU000479



 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000479
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (2015.02.04)
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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446911 CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N CH$LINK: LIPIDBANK BBA0027
AC$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$SPLASH: splash10-0006-3119200000-b46d4d41d33a62920d83 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 61.1366 3.7531 37 62.13433 7.2155 72 63.10851 0.4584 5 64.10425 3.5445 35 65.10997 1.3602 14 69.12596 14.361 143 73.12928 1.5784 16 79.06836 10.5597 105 80.06622 0.9174 9 81.0216 0.4288 4 85.12537 0.9546 10 89.11544 0.689 7 93.11939 0.7924 8 97.03987 0.4696 5 113.04515 9.7962 98 114.04656 0.2855 3 141.03744 0.6691 7 153.05932 0.342 3 154.99767 6.4072 64 156.02397 0.3142 3 167.01237 3.5336 35 173.02113 0.3354 3 183.02093 0.3106 3 187.01219 2.2938 23 197.97379 0.5274 5 199.02923 0.7645 8 205.16486 0.4063 4 210.98921 0.6394 6 212.07713 0.5928 6 225.00334 0.3366 3 226.99883 0.301 3 227.2033 0.3868 4 248.95879 24.0694 240 249.96673 1.3351 13 250.98966 0.3963 4 255.2335 1.2362 12 283.26245 0.7291 7 302.96788 0.5565 6 373.27984 0.3573 4 384.94058 4.0201 40 391.28315 100 999 391.80548 0.4848 5 392.2879 28.6713 286 393.29642 4.7933 48 394.29842 0.4475 4 409.23543 3.6264 36 410.24399 1.2163 12 411.25324 8.6249 86 412.25499 2.2028 22 413.26725 0.6994 7 423.31358 7.4378 74 424.31456 2.3628 24 425.31879 0.4232 4 433.27633 3.6869 37 434.28247 1.2821 13 435.27416 0.3986 4 438.94813 1.5059 15 445.30025 0.6332 6 449.25433 0.3876 4 450.316 0.2801 3 451.23354 0.5255 5 453.2501 0.5572 6 455.25844 0.738 7 463.24799 1.3755 14 464.2573 0.3347 3 465.2678 0.9589 10 466.29161 0.31 3 467.28058 0.5385 5 482.93447 0.2691 3 485.28751 0.2707 3 487.28955 0.5559 6 492.95632 0.3973 4 503.30579 0.3989 4 517.2711 0.3247 3 520.91765 3.3448 33 521.91833 0.338 3 527.26971 0.9368 9 549.25146 0.3521 4 553.31496 0.2497 2 574.928 0.7299 7 581.27633 0.4202 4 629.29902 0.2125 2 656.90049 0.5869 6 657.28505 0.232 2 669.52595 0.4543 5 717.24734 0.3859 4 799.22661 0.5769 6 805.56687 4.0954 41 806.57041 2.5619 26 807.57655 0.8924 9 827.5463 0.6196 6 828.54999 0.289 3 859.5595 0.5978 6 860.56671 0.3535 4 881.56242 0.5319 5 941.53175 0.4349 4 947.50492 0.3174 3 963.52445 0.2897 3 //