MassBank Record: NU000518



 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000518
RECORD_TITLE: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0aor-7110900000-71e13b050b6e8dc4dc10 PK$NUM_PEAK: 101 PK$PEAK: m/z int. rel.int. 57.18534 0.8 8 59.21402 8.3 83 60.24289 25.8 258 61.3292 0.7 7 62.28825 0.5 5 67.43661 74.9 748 68.01079 0.4 4 68.46722 1.0 10 71.54978 1.6 16 75.59434 1.0 10 77.64008 36.0 360 78.66386 0.8 8 79.64266 6.4 64 87.88139 1.1 11 91.89815 2.7 27 93.93217 1.6 16 96.00751 1.3 13 98.02768 2.2 22 100.05816 0.7 7 110.24959 0.2 2 112.28027 16.5 165 124.44908 1.7 17 126.3757 2.1 21 138.59274 3.5 35 152.73881 1.4 14 154.69423 4.9 49 166.79252 1.7 17 170.76207 2.0 20 186.89388 1.6 16 197.89194 0.9 9 227.19299 1.3 13 232.98623 3.9 39 241.22855 0.7 7 248.97625 16.8 168 249.98705 0.9 9 255.25759 2.9 29 281.27862 0.7 7 283.29968 1.0 10 297.21139 0.6 6 311.20445 1.4 14 325.22162 1.7 17 339.23287 1.5 15 353.0196 0.5 5 368.9894 1.7 17 384.96544 1.8 18 391.30397 0.6 6 403.29229 0.6 6 405.29203 1.0 10 407.29824 100.0 999 408.30314 28.3 283 409.31038 5.1 51 410.31587 0.6 6 419.3019 2.0 20 420.30741 0.6 6 421.31969 2.3 23 422.33217 0.5 5 423.33355 0.4 4 425.26497 0.7 7 427.27349 0.7 7 429.29051 0.9 9 439.32708 13.5 135 440.3399 3.9 39 441.33979 0.7 7 447.31951 0.6 6 449.29104 1.7 17 450.31502 0.7 7 451.32874 2.5 25 452.34046 0.7 7 453.35235 1.4 14 457.29861 0.8 8 459.30442 1.1 11 461.31641 2.2 22 462.32605 0.7 7 463.31921 0.5 5 465.26766 6.5 65 466.27517 2.0 20 467.2758 2.6 26 468.27266 0.8 8 471.28265 0.5 5 473.32507 0.4 4 475.32076 0.8 8 483.33135 0.6 6 487.2606 1.0 10 489.30515 1.0 10 504.97434 0.6 6 511.32431 0.4 4 520.95012 0.9 9 527.31905 0.7 7 535.32566 2.3 23 536.33296 0.8 8 543.29513 1.4 14 544.30751 0.5 5 583.35547 0.9 9 815.52964 2.9 29 816.53538 1.5 15 817.54136 0.5 5 821.52202 0.8 8 829.5383 0.7 7 837.50306 3.4 34 838.50255 1.9 19 839.50103 0.6 6 //