MassBank Record: NU000539



 3b,6b,12a-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: NU000539
RECORD_TITLE: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.15
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$NAME: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446956 CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-AKWKSDJWSA-N CH$LINK: LIPIDBANK BBA0083 CH$LINK: PUBCHEM 5283868
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: splash10-0a6r-6223900000-61b4a1289c46dc020cef PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 59.5042 0.9 9 61.4619 2.5 25 62.45507 11.1 111 63.42318 5.1 51 64.41441 1.6 16 69.41046 13.3 133 73.39424 1.1 11 79.30766 73.2 731 79.84734 0.2 2 80.30257 2.2 22 81.25406 14.0 140 85.34205 1.0 10 89.31674 1.2 12 96.20992 0.6 6 97.21371 4.1 41 99.19989 0.8 8 113.17268 15.0 150 114.17794 0.5 5 116.17522 0.5 5 125.15002 0.7 7 127.04705 20.1 201 129.15442 0.6 6 141.121 0.4 4 143.13471 0.8 8 153.11402 2.1 21 155.05219 5.2 52 167.05394 5.1 51 171.00059 0.4 4 173.05939 0.6 6 183.05435 1.2 12 187.04147 1.8 18 195.02598 0.7 7 197.99215 1.2 12 199.05061 0.6 6 205.18069 1.4 14 207.19571 0.7 7 211.00531 1.2 12 225.01357 0.9 9 247.17999 1.9 19 248.96528 36.8 368 249.97283 1.8 18 250.9831 0.5 5 255.24076 1.3 13 283.26489 0.8 8 287.24673 1.4 14 293.20076 0.6 6 297.23292 0.3 3 302.98549 0.5 5 309.2272 1.1 11 311.22278 1.0 10 325.25905 2.6 26 326.25793 0.6 6 327.27056 4.2 42 328.27569 1.1 11 337.21679 0.6 6 339.21413 0.7 7 341.26154 1.3 13 342.2655 0.4 4 343.27091 11.0 110 344.27634 2.5 25 345.29058 3.7 37 346.29061 0.9 9 353.25512 1.6 16 359.2825 1.1 11 361.28441 3.9 39 362.29012 1.0 10 363.30284 5.1 51 364.30681 1.4 14 365.30466 0.3 3 371.2749 2.0 20 372.27135 0.6 6 375.30402 1.5 15 377.3178 1.7 17 381.25185 0.4 4 384.95159 3.5 35 389.28807 1.7 17 390.29007 0.5 5 391.27973 0.4 4 395.32793 5.6 56 396.33945 1.4 14 397.3036 0.7 7 405.28204 2.7 27 406.28003 0.7 7 407.28893 100.0 999 408.29493 29.2 292 409.29554 5.7 57 410.29877 0.9 9 413.30147 0.3 3 421.282 0.4 4 423.24414 0.6 6 425.25077 3.3 33 426.25404 0.8 8 427.26304 6.6 66 428.27129 2.0 20 429.27637 16.0 160 430.27963 4.4 44 431.29148 0.8 8 438.96188 1.0 10 449.25871 0.7 7 451.29478 0.3 3 461.30327 6.1 61 462.31453 1.9 19 463.30557 0.5 5 465.25894 1.5 15 466.27159 0.3 3 467.26517 0.7 7 471.27492 1.7 17 472.28022 0.5 5 481.27594 1.6 16 483.29549 0.8 8 485.30286 0.5 5 487.24783 0.6 6 489.28658 1.0 10 490.29516 0.3 3 499.21286 0.2 2 503.26906 1.1 11 505.29867 0.4 4 511.28172 0.6 6 519.31352 0.8 8 520.33864 0.3 3 520.93395 1.6 16 543.27489 1.4 14 559.35184 0.3 3 565.27671 0.9 9 583.32252 1.3 13 605.30916 0.8 8 647.32539 0.4 4 657.37113 0.5 5 679.27298 0.7 7 687.34912 0.2 2 701.26849 0.7 7 797.583 0.3 3 837.56071 6.9 69 838.56123 3.6 36 839.56401 1.4 14 840.57566 0.4 4 859.53721 2.6 26 860.53611 1.4 14 861.53542 0.4 4 881.50255 1.7 17 882.49561 0.9 9 935.47881 0.4 4 //