MassBank Record: NU000476



 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000476
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-03di-4911000000-5b5b7e5d087d5726cee0 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 59.16785 0.653 7 62.13428 1.6663 17 63.18884 0.1495 1 69.12557 31.9306 319 70.1275 0.4042 4 73.12976 0.1675 2 75.12593 13.1578 131 76.1282 0.3383 3 85.1244 0.8354 8 89.11528 1.592 16 93.1199 0.2824 3 99.08227 0.1752 2 113.04881 100 999 113.32758 0.6172 6 113.6908 1.9619 20 114.04672 2.568 26 114.26416 0.7154 7 115.04811 0.5264 5 129.05941 0.378 4 143.06387 0.1242 1 145.04108 0.1864 2 153.0571 0.9532 10 154.99953 0.4353 4 157.14491 0.115 1 167.01118 1.9325 19 173.02228 0.1923 2 180.98655 0.1671 2 181.97959 0.1694 2 187.02502 0.146 1 194.99486 0.141 1 197.97172 0.1578 2 199.02853 0.1969 2 199.17372 0.1452 1 210.98679 0.5354 5 212.07732 1.6935 17 213.08146 0.251 3 225.00517 0.1619 2 226.98163 1.171 12 227.20547 0.3356 3 241.21835 0.1975 2 248.95864 11.7524 117 249.96525 0.6639 7 255.23298 0.7388 7 256.23291 0.1169 1 264.98638 0.2037 2 283.26137 0.2797 3 300.06693 0.1636 2 302.97025 0.3434 3 346.96029 0.2414 2 384.93511 2.4447 24 385.94422 0.1573 2 391.28311 9.593 96 392.28867 2.7951 28 393.2984 0.4564 5 423.31221 0.9396 9 424.31333 0.2583 3 438.94764 0.2564 3 482.93526 0.1731 2 489.28676 0.66 7 490.29133 0.2143 2 505.28213 0.2428 2 520.91592 0.8942 9 527.26624 0.4026 4 587.29145 0.217 2 604.37669 0.3388 3 618.91873 0.2161 2 656.89635 0.2027 2 783.58642 0.2998 3 805.57684 0.2024 2 //