MassBank Record: NU000519



 3b,6b,7b-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: NU000519
RECORD_TITLE: 3b,6b,7b-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$NAME: 3b,6b,7b-Trihydroxy-5b-cholan-24-oic acid CH$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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-4121900000-2d256d7068152ccd0146 PK$NUM_PEAK: 161 PK$PEAK: m/z int. rel.int. 59.21419 1.8 18 60.24283 15.0 150 61.24609 3.7 37 62.27467 0.6 6 67.43742 13.5 135 71.54962 0.7 7 75.59531 0.9 9 77.63985 51.5 514 78.21761 0.3 3 78.66365 1.8 18 79.64258 8.7 87 81.7242 1.9 19 83.76445 0.6 6 87.87212 1.4 14 91.89796 3.0 30 93.93242 2.0 20 96.0041 1.4 14 98.02672 2.0 20 100.05859 0.7 7 112.28007 14.3 143 115.33223 0.6 6 119.33446 0.6 6 124.45244 0.5 5 126.37452 3.1 31 138.59405 1.3 13 146.63804 0.5 5 152.73918 1.4 14 154.69464 3.6 36 155.73715 0.3 3 166.79071 3.1 31 170.76077 2.4 24 172.77593 1.0 10 182.88876 2.4 24 184.91664 0.3 3 186.89311 1.2 12 194.92619 0.4 4 197.89306 2.1 21 198.95113 0.6 6 210.94951 0.8 8 226.9722 0.4 4 231.98722 0.5 5 232.98498 6.0 60 233.99179 0.4 4 248.97476 36.9 369 249.98605 1.9 19 250.99399 0.4 4 255.25974 0.6 6 297.21024 0.4 4 307.01737 0.5 5 311.20122 1.1 11 325.22337 1.7 17 339.23652 1.7 17 341.23562 0.3 3 343.29518 0.4 4 344.12772 1.2 12 353.01695 1.7 17 355.23394 0.6 6 367.23454 0.3 3 368.98804 4.0 40 370.27565 0.4 4 371.28531 1.0 10 373.30246 0.9 9 379.28082 0.5 5 383.27807 0.7 7 384.96295 4.6 46 387.2824 1.5 15 389.30144 2.0 20 390.29769 0.6 6 391.30147 1.3 13 395.25134 2.8 28 396.25078 1.0 10 397.26231 0.7 7 399.2112 0.2 2 401.29843 1.4 14 402.2968 0.4 4 403.3005 0.4 4 405.29326 1.5 15 407.29719 100.0 999 408.30137 28.7 287 409.02672 0.2 2 409.30973 5.6 56 410.30856 0.7 7 411.29045 0.5 5 413.30517 0.5 5 415.23985 0.4 4 419.30096 1.5 15 420.30652 0.5 5 421.31316 1.5 15 422.33513 0.6 6 423.3289 0.9 9 425.26109 2.0 20 426.26011 0.6 6 427.27516 1.9 19 429.2889 1.0 10 433.30802 0.7 7 439.32684 12.1 121 440.3428 3.5 35 441.33198 0.9 9 442.28911 0.3 3 443.29738 0.6 6 445.33196 0.7 7 447.30894 0.6 6 449.28846 2.0 20 450.30951 0.6 6 451.32698 2.6 26 452.33916 0.7 7 453.33476 0.6 6 455.31315 0.5 5 457.29448 0.8 8 459.30162 1.2 12 461.30972 1.4 14 463.31474 0.4 4 465.26824 6.4 64 466.27326 1.7 17 467.27547 2.8 28 468.26456 0.9 9 469.26853 0.4 4 471.27932 1.3 13 472.29371 0.4 4 473.28561 0.4 4 475.31423 0.4 4 481.2822 0.7 7 483.32638 0.6 6 485.28745 0.5 5 487.25301 1.9 19 488.26573 0.6 6 489.26993 1.1 11 490.29869 0.4 4 503.31879 0.4 4 504.96861 1.2 12 511.28153 0.2 2 513.28439 0.3 3 519.32152 0.5 5 520.94982 1.6 16 523.28002 0.3 3 527.3259 0.6 6 535.32341 5.5 55 536.33272 1.4 14 537.34641 0.8 8 543.29381 0.6 6 545.26856 0.8 8 563.27724 0.2 2 565.29062 0.4 4 567.35712 0.7 7 579.28057 0.3 3 583.3455 1.0 10 603.27328 0.2 2 655.31106 0.5 5 671.30891 0.5 5 685.46111 0.3 3 821.53212 1.3 13 822.53002 0.6 6 837.50257 5.5 55 838.49551 3.1 31 839.49604 1.1 11 843.51817 0.5 5 859.47451 0.6 6 881.4684 0.6 6 895.42607 0.5 5 917.4475 0.4 4 959.53719 0.2 2 //