MassBank Record: NU000408



 3b,4a-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: NU000408
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-003u-9002000000-c576f797702a9bd6c152 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 61.95468 11.5844 116 62.17995 0.0821 1 68.96647 0.517 5 78.89114 99.8281 997 79.11497 0.395 4 79.46261 0.6364 6 79.55496 0.0544 1 79.93157 0.436 4 80.88966 100 999 81.06185 0.1586 2 81.14481 0.5074 5 81.48675 0.9156 9 96.94137 0.5504 5 126.89422 0.8746 9 127.05446 0.1294 1 138.86268 0.1087 1 165.89039 0.1541 2 180.82496 0.6394 6 182.82252 2.0303 20 184.81828 0.8273 8 212.07995 0.1255 1 255.23889 0.4779 5 265.15948 0.2242 2 283.28132 0.4495 4 311.16723 0.7051 7 325.19478 0.6851 7 325.37462 0.1543 2 326.19687 0.1331 1 339.21585 0.5505 5 389.28271 0.5409 5 391.28252 42.8903 428 392.28741 13.9989 140 393.30835 2.2745 23 394.30958 0.0965 1 423.31802 4.3474 43 424.32943 1.1524 12 425.35117 0.1506 2 449.25948 0.851 9 450.27247 0.3181 3 451.25119 0.3467 3 471.22743 0.9552 10 472.21948 0.1721 2 473.22051 0.9996 10 474.2223 0.2011 2 476.27535 0.2111 2 493.21097 1.8395 18 494.20628 0.4859 5 495.2007 1.3899 14 496.2169 0.5989 6 783.59848 4.6835 47 784.60094 4.5036 45 786.63029 0.177 2 805.58804 1.3004 13 806.60411 0.7242 7 807.55735 0.4434 4 863.53443 0.258 3 864.56068 0.1672 2 865.52378 0.3658 4 907.49308 0.2968 3 909.51313 0.2865 3 //