MassBank Record: NU000409



 3b,4a-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: NU000409
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (2014.12.15)
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$NAME: 3b,4a-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: O=C(O)CC[C@@H](C)C1CCC2C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15?,16?,17?,18?,19-,20+,22+,23-,24-/m1/s1 CH$LINK: INCHIKEY LKUNZSUKADSCME-RMUKQWOFSA-N
AC$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$SPLASH: splash10-005c-9002000000-880227f59dde3adb3e42 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 61.95472 4.0142 40 78.89117 100 999 79.11435 0.4864 5 79.46429 0.4435 4 79.53162 0.0517 1 79.61817 0.057 1 79.93202 0.5839 6 80.88973 99.2048 991 81.144 0.4847 5 81.48879 0.7312 7 96.94119 0.9763 10 126.89319 1.045 10 163.89424 0.184 2 165.88874 0.2125 2 180.82564 1.1909 12 182.82129 3.5653 36 184.0234 0.1374 1 184.81789 0.7404 7 311.16969 0.2172 2 325.19334 0.3143 3 339.21268 0.2473 2 359.27203 0.1754 2 373.28474 0.6233 6 374.28316 0.062 1 389.28076 2.8946 29 390.2945 0.7435 7 391.28278 45.5753 455 392.2871 14.6832 147 393.31216 2.4922 25 395.71078 0.0622 1 421.30474 0.1809 2 423.31721 3.2726 33 424.3328 1.2309 12 425.35092 0.1477 1 449.25352 0.4403 4 450.26365 0.0667 1 451.25032 0.1799 2 471.22344 1.3457 13 472.23839 0.3016 3 473.2179 1.3583 14 474.22347 0.363 4 493.21338 1.1118 11 494.21085 0.3384 3 495.20219 1.0187 10 496.21881 0.3432 3 783.60336 0.4954 5 784.59794 0.2758 3 805.5803 1.9296 19 806.59944 1.3227 13 807.56235 0.3868 4 863.54383 0.2415 2 864.53461 0.0678 1 864.63732 0.0868 1 865.56516 0.2886 3 907.48291 0.2641 3 909.54528 0.254 3 //