MassBank Record: NU000471



 3b,6a-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: NU000471
RECORD_TITLE: 3b,6a-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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid CH$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$LINK: CHEMSPIDER 4446910 CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N CH$LINK: LIPIDBANK BBA0026
AC$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$SPLASH: splash10-03di-4910000000-73efa89e0f60efa3b541 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 59.16751 0.7553 8 62.1343 2.5916 26 63.18844 0.1432 1 69.12568 30.3699 303 70.1274 0.3982 4 73.13353 0.193 2 75.12607 17.7202 177 75.29104 0.053 1 76.12789 0.4808 5 77.12594 0.1351 1 85.12449 1.0745 11 89.06958 0.0715 1 89.11552 0.7 7 93.11948 0.4473 4 99.08411 0.2547 3 113.04853 100 999 113.31843 0.7522 8 113.69043 1.9307 19 114.04711 2.5658 26 114.263 0.6358 6 115.04765 0.4751 5 129.05993 0.5302 5 145.03957 0.2425 2 153.05723 1.4755 15 154.99863 0.357 4 157.14766 0.1697 2 167.01141 1.5864 16 173.02237 0.2853 3 180.99308 0.1796 2 181.98036 0.1881 2 194.99978 0.2001 2 197.97175 0.1923 2 199.02959 0.1548 2 205.16693 0.1837 2 210.98689 0.4422 4 212.07743 2.2605 23 213.08223 0.3111 3 226.98232 1.347 13 241.21685 0.1624 2 244.98607 0.182 2 248.95869 9.6247 96 249.96529 0.5283 5 251.01804 0.1947 2 255.23314 0.6863 7 264.99051 0.1634 2 283.26291 0.2861 3 300.06994 0.2052 2 302.97576 0.2125 2 346.96102 0.157 2 384.93605 2.0019 20 391.28416 5.9417 59 392.29255 1.7468 17 392.57079 0.1061 1 393.30148 0.3044 3 423.31516 0.6568 7 424.31466 0.1699 2 489.28846 0.5324 5 490.29807 0.142 1 499.16278 0.2023 2 505.28505 0.3971 4 520.91848 0.5384 5 527.26454 0.3198 3 604.37559 0.2209 2 649.51966 0.198 2 677.54503 0.2168 2 //