MassBank Record: NU000413



 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000413
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -90 V
DATE: 2016.01.19 (2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C CH$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$LINK: CHEMSPIDER 4446907 CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N CH$LINK: LIPIDBANK BBA0023 CH$LINK: PUBCHEM CID:5283819
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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0059-9002000000-c5e7354f2b2a1de89d0f PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 61.95417 15.1615 151 68.96705 0.5238 5 78.89081 100 999 79.11108 0.6279 6 79.45573 0.3543 4 79.93517 0.3805 4 80.88937 99.6652 996 81.06093 0.1406 1 81.1433 0.3582 4 81.36407 0.0603 1 81.39876 0.0949 1 81.42893 0.0553 1 81.4923 0.4249 4 96.94136 0.1858 2 126.89379 0.9394 9 136.86392 0.2483 2 138.86172 0.2053 2 180.82511 0.536 5 182.82112 0.8282 8 184.81702 0.421 4 255.23944 0.2829 3 283.27515 0.1354 1 297.15966 0.7109 7 311.16605 1.722 17 312.1676 0.1827 2 325.19007 1.8662 19 326.19787 0.407 4 339.20958 1.3882 14 340.21295 0.2099 2 391.28081 31.9829 320 391.72062 0.1161 1 391.8673 0.3689 4 392.28523 11.0962 111 393.30575 1.7768 18 394.31355 0.0655 1 407.31114 0.3012 3 423.31602 1.4565 15 424.32241 0.3593 4 449.25244 0.6386 6 450.26695 0.2118 2 451.25263 0.2229 2 471.23066 0.4426 4 473.22029 0.5335 5 493.2061 0.7897 8 495.20174 0.893 9 496.21109 0.2728 3 783.59182 5.9588 60 784.59963 4.0875 41 785.59398 1.8672 19 786.61155 0.5517 6 805.57789 0.5466 5 806.59395 0.245 2 863.53656 0.3844 4 865.5307 0.3712 4 //