MassBank Record: NU000410



 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000410
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0059-9001000000-2a4964bc4d6afeaa26a9 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 61.95451 0.7059 7 78.89111 100 999 79.11719 0.5037 5 79.45936 0.5884 6 79.9307 1.0997 11 80.88962 99.1389 990 81.14385 0.7648 8 81.485 0.9383 9 81.86138 0.0712 1 81.96464 0.1784 2 82.10351 0.0829 1 96.94219 0.6082 6 119.04124 0.4934 5 126.89442 0.8241 8 136.86518 0.2461 2 163.89163 0.1839 2 165.89007 0.3513 4 180.82577 1.528 15 182.82137 4.6667 47 184.01835 0.1087 1 184.81703 1.0456 10 185.13719 0.0593 1 359.26984 0.6227 6 360.27076 0.1047 1 360.37318 0.1239 1 371.26572 0.0899 1 373.28092 0.6392 6 374.28859 0.0693 1 389.27981 3.8736 39 389.83458 0.1148 1 390.28982 1.2046 12 390.88816 0.2307 2 391.28409 20.1828 202 392.28691 5.8546 58 395.22449 0.0605 1 395.54324 0.0514 1 413.27829 0.3974 4 421.29387 0.2253 2 423.31574 1.2428 12 424.3325 0.4094 4 427.27348 0.0752 1 449.25546 0.6101 6 450.25219 0.1225 1 451.24248 0.0962 1 451.30855 0.0819 1 471.22536 2.0956 21 471.71893 0.0525 1 471.81315 0.1634 2 472.21518 0.6633 7 473.21583 2.1542 22 473.86526 0.0718 1 474.22503 0.6692 7 475.30092 0.0538 1 476.29271 0.0906 1 486.95653 0.0793 1 487.08998 0.0518 1 493.22067 1.0995 11 494.20942 0.2541 3 495.20505 1.0126 10 496.22129 0.3349 3 783.5901 0.4388 4 784.62302 0.1588 2 785.52675 0.059 1 786.50723 0.0619 1 805.58177 2.5765 26 806.5894 1.6756 17 807.56426 0.6244 6 808.62768 0.1915 2 808.87579 0.1652 2 833.94603 0.0794 1 841.4657 0.1639 2 863.52259 0.3038 3 864.54021 0.1223 1 864.68628 0.0718 1 865.54862 0.2684 3 908.5685 0.1772 2 909.49946 0.2936 3 992.20341 0.456 5 //