MassBank Record: NU000362



 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000362
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a-Dihydroxy-5b-cholan-24-oic acid CH$NAME: (1b,3a,5b)-1,3-Dihydroxycholan-24-oic acid CH$NAME: LMST04010020 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2CC[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)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$LINK: CHEMSPIDER 4446904 CH$LINK: INCHIKEY BASPEALOGWANGT-MYNFIVBFSA-N CH$LINK: LIPIDBANK BBA0020 CH$LINK: PUBCHEM 5283816
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 -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-000x-3029100800-81db638e97916d2e59f7 PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 58.9962 6.8068 68 61.97145 22.8434 228 68.98094 3.7352 37 73.01376 0.6184 6 78.90547 0.6226 6 80.89716 0.5587 6 87.02663 1.2184 12 89.01194 10.3107 103 96.95052 1.4048 14 98.93388 0.4839 5 112.97183 0.5249 5 115.06767 0.6162 6 121.02288 0.8818 9 143.0981 0.9608 10 157.11772 3.5358 35 171.13616 1.1057 11 180.9888 0.3526 4 199.16859 1.1553 12 208.0997 0.565 6 212.07186 6.3039 63 213.07721 0.4546 5 227.1974 2.6825 27 239.06558 1.084 11 241.21178 2.0074 20 242.21968 0.5277 5 253.21073 3.1847 32 254.21517 0.6641 7 255.23101 6.08 61 255.87166 0.0619 1 256.23002 0.6521 7 257.24042 0.2001 2 264.16773 0.5725 6 265.14566 0.9414 9 267.24181 0.603 6 269.2495 1.0722 11 279.23319 0.8097 8 281.2458 2.4154 24 282.25481 0.375 4 283.26564 2.5013 25 284.25839 0.2445 2 293.1805 0.4551 5 307.26101 0.4378 4 309.15438 0.5146 5 311.16791 0.589 6 339.19634 0.2748 3 367.37059 0.5552 6 369.25939 0.4396 4 373.26781 0.6338 6 374.27045 0.0954 1 391.27617 100 999 391.88258 0.8632 9 392.27934 31.6148 316 393.29549 5.1225 51 396.42222 0.1012 1 396.833 0.0963 1 407.29078 0.7246 7 413.27123 0.6041 6 421.26458 0.8784 9 423.31126 13.3879 134 424.30611 4.2457 42 427.26111 2.101 21 428.26059 0.679 7 429.27345 0.8581 9 430.2875 0.3206 3 435.30192 1.0744 11 436.29844 0.4265 4 437.28378 0.4359 4 438.34426 0.1225 1 445.31841 0.3747 4 449.24449 1.0502 10 450.24433 0.4773 5 451.30788 0.6252 6 459.25503 0.622 6 473.29098 0.5919 6 476.27013 0.8112 8 477.27384 0.3439 3 481.32511 0.3353 3 482.32119 0.2669 3 503.30478 1.7831 18 504.32333 0.4863 5 549.44058 0.356 4 619.52215 0.5282 5 620.52002 0.3528 4 633.52087 0.5589 6 645.50308 1.2248 12 646.50667 0.6581 7 647.54103 4.1729 42 649.53712 0.1575 2 673.57689 0.8585 9 674.57145 0.4368 4 675.56673 1.0317 10 676.54743 0.4369 4 765.60124 0.6733 7 766.61258 0.4308 4 781.58267 0.4418 4 783.57752 75.457 754 784.56764 41.3175 413 785.57491 14.2798 143 786.63241 4.297 43 792.34525 0.1156 1 797.6293 0.6356 6 799.61118 0.493 5 800.61138 0.3724 4 805.57157 5.0069 50 806.59222 2.7642 28 811.62125 0.054 1 813.5868 0.5635 6 814.54524 0.4764 5 815.58839 0.3056 3 819.66644 0.2518 3 827.61567 0.6945 7 828.58233 0.265 3 830.55132 0.4687 5 //