MassBank Record: NU000520



 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000520
RECORD_TITLE: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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$NAME: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid CH$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$LINK: CHEMSPIDER 4446945 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UGHKWEQFSA-N CH$LINK: LIPIDBANK BBA0071 CH$LINK: PUBCHEM 5283857
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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-056r-7124920010-6936e03786b3cae0d71a PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 61.24554 39.7 397 67.43805 25.4 254 77.64026 100.0 999 78.22911 0.5 5 79.64282 26.4 264 81.72506 4.4 44 83.76553 1.3 13 91.89811 11.5 115 126.37607 9.1 91 132.50591 1.2 12 152.73901 4.3 43 166.79152 12.5 125 170.76217 8.1 81 182.8887 11.8 118 197.89233 5.6 56 216.87159 1.3 13 226.96959 2.2 22 232.98676 37.4 374 233.99504 1.6 16 234.96607 1.5 15 249.98633 9.6 96 271.23619 1.7 17 287.03635 1.2 12 299.01767 1.2 12 315.0291 1.8 18 325.23095 3.3 33 329.27063 1.2 12 353.01934 12.2 122 354.03386 1.2 12 355.24788 1.4 14 368.9873 29.2 292 369.99787 3.4 34 371.2935 1.9 19 373.30408 2.5 25 379.28075 4.6 46 384.96237 25.2 252 385.97585 1.1 11 387.2856 2.1 21 389.29997 3.5 35 390.30312 1.3 13 391.29905 1.9 19 392.31217 0.7 7 393.26507 1.3 13 395.24947 14.0 140 396.25686 3.8 38 397.26091 2.3 23 405.29465 2.7 27 407.30085 87.1 870 408.30732 25.8 258 409.30393 6.4 64 411.29641 2.0 20 412.30952 1.0 10 413.29402 1.8 18 415.23468 1.2 12 421.31556 2.3 23 423.00816 2.9 29 425.26111 3.4 34 427.27472 4.3 43 433.30855 1.8 18 435.27029 1.5 15 439.33014 11.6 116 440.3381 3.2 32 441.32317 1.1 11 442.32359 0.7 7 443.29991 2.8 28 445.33227 1.8 18 447.26823 1.4 14 449.2908 4.8 48 450.3153 1.9 19 451.31867 3.4 34 453.31455 1.4 14 455.30286 1.9 19 461.30756 2.8 28 463.28944 1.8 18 465.27217 14.9 149 466.27704 4.5 45 467.27673 6.4 64 471.2834 4.8 48 473.28197 2.2 22 477.26415 1.2 12 481.26454 1.3 13 482.96927 2.2 22 487.26069 5.4 54 488.2652 2.0 20 488.99965 6.4 64 490.26795 1.1 11 497.23874 0.9 9 504.97285 14.8 148 505.98307 1.3 13 507.25879 1.1 11 520.95107 16.5 165 521.95573 2.0 20 523.2613 1.6 16 527.30877 1.7 17 535.32431 19.9 199 536.33652 6.8 68 545.02136 1.9 19 547.29818 1.5 15 559.00176 1.2 12 561.30895 1.6 16 563.24473 1.5 15 565.28805 1.9 19 567.3719 1.3 13 587.01145 1.1 11 591.31974 1.1 11 603.14791 1.9 19 625.00574 0.8 8 640.95258 3.5 35 643.32132 0.7 7 656.93301 2.0 20 658.24995 0.7 7 669.2633 1.0 10 680.99451 0.7 7 717.3546 1.4 14 738.92195 0.9 9 776.87842 1.4 14 821.53513 5.4 54 822.5286 3.1 31 837.50155 18.4 184 838.50441 10.1 101 839.49907 3.6 36 844.52452 1.5 15 895.42971 1.7 17 957.52866 1.0 10 //