MassBank Record: NU000514



 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000514
RECORD_TITLE: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.13
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
COMMENT: In-suorce decay

CH$NAME: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446944 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HJNWHKLXSA-N CH$LINK: LIPIDBANK BBA0070 CH$LINK: PUBCHEM 5283856
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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4r-2001900020-4f06c50a7e4b65841151 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 59.21289 1.7 17 60.24216 8.5 85 61.2448 2.5 25 62.27015 0.8 8 67.43693 8.2 82 77.63951 40.2 402 78.66392 1.3 13 79.6413 2.5 25 83.84079 1.0 10 87.91812 1.2 12 96.00371 1.5 15 112.28016 7.7 77 115.33087 0.8 8 126.37444 3.6 36 128.50891 0.8 8 152.73775 2.0 20 154.69333 3.7 37 166.79106 3.6 36 172.83712 0.6 6 182.88728 1.4 14 186.89357 1.6 16 197.88918 0.9 9 198.95084 0.8 8 210.94971 0.9 9 248.97412 28.1 281 249.98316 1.5 15 251.00363 0.3 3 311.20457 0.6 6 325.2243 1.2 12 339.22961 0.9 9 341.27256 0.8 8 353.26896 0.8 8 355.26109 0.9 9 359.28848 0.7 7 369.26565 1.8 18 371.28573 4.6 46 372.28621 1.3 13 375.28452 1.4 14 384.96175 3.5 35 387.27637 7.5 75 388.27941 1.8 18 389.2906 11.8 118 390.29552 3.4 34 391.29736 0.6 6 395.24669 3.2 32 396.2562 0.9 9 397.26181 0.5 5 403.28271 1.5 15 404.29681 0.5 5 405.28354 18.2 182 406.28691 5.1 51 407.29618 100.0 999 408.30053 28.7 287 409.28155 12.4 124 410.27792 2.7 27 411.2822 0.7 7 417.29845 0.3 3 419.30375 1.5 15 420.30657 0.4 4 421.31015 5.5 55 422.31759 1.6 16 423.2964 1.0 10 425.30587 1.1 11 427.27259 1.9 19 428.27936 0.7 7 429.28428 7.1 71 430.28953 1.7 17 431.29921 0.4 4 437.31091 4.8 48 438.31654 1.5 15 439.32294 63.7 636 440.32941 18.7 187 440.8883 0.4 4 441.33073 3.3 33 442.35126 0.5 5 443.28576 1.2 12 449.29604 0.6 6 450.3238 0.3 3 451.33319 0.8 8 453.31129 0.7 7 459.30419 0.9 9 461.31091 5.8 58 462.31917 1.9 19 463.3206 0.5 5 465.26715 3.0 30 466.27578 0.8 8 467.27196 1.3 13 471.2805 0.7 7 481.28884 0.6 6 483.33677 1.0 10 485.29578 0.4 4 487.26048 0.4 4 489.30112 0.8 8 492.29024 0.8 8 503.27009 0.5 5 519.33378 0.9 9 520.33848 0.4 4 520.95215 2.0 20 543.2893 1.3 13 583.35349 2.3 23 584.35374 0.6 6 685.53545 0.7 7 815.53441 1.5 15 816.53634 0.6 6 835.48075 0.9 9 837.48626 38.6 386 838.49184 21.0 210 839.49768 7.3 73 840.50821 3.1 31 851.47525 1.8 18 852.47961 0.7 7 853.48991 0.5 5 859.47015 2.4 24 860.47345 1.4 14 861.47779 0.4 4 881.47169 1.6 16 882.4768 1.1 11 883.48472 0.5 5 //