MassBank Record: NU000513



 3b,6b,7a-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: NU000513
RECORD_TITLE: 3b,6b,7a-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$NAME: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid CH$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$LINK: CHEMSPIDER 4446944 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HJNWHKLXSA-N CH$LINK: LIPIDBANK BBA0070 CH$LINK: PUBCHEM 5283856
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: splash10-0a4r-3000900020-fa8666170acc553fe4ed PK$NUM_PEAK: 76 PK$PEAK: m/z int. rel.int. 59.21327 7.7 77 60.24265 13.7 137 67.43624 53.0 529 71.54852 1.6 16 77.64 26.6 266 79.64265 1.9 19 83.84082 0.8 8 87.91902 0.7 7 96.0072 1.0 10 112.28038 9.4 94 124.44974 1.2 12 126.37587 2.5 25 152.73913 1.4 14 154.694 4.3 43 166.79095 1.9 19 186.89394 1.7 17 227.19274 1.0 10 248.97595 13.8 138 249.98619 0.7 7 255.25531 3.0 30 283.29788 2.1 21 311.20865 0.7 7 325.22437 0.9 9 339.23555 0.9 9 384.96554 1.3 13 389.29701 2.0 20 390.29742 0.7 7 405.2901 3.3 33 406.28941 0.7 7 407.29881 100.0 999 408.30273 27.8 278 409.30987 5.3 53 410.31278 0.7 7 421.29666 2.5 25 422.30562 0.7 7 423.29758 0.9 9 425.31605 0.7 7 429.28763 6.3 63 430.28732 1.7 17 437.31355 1.2 12 439.32576 67.2 671 440.33115 19.3 193 441.33626 3.0 30 442.35285 0.5 5 443.28822 0.6 6 451.33403 0.7 7 453.31135 1.1 11 461.31404 5.4 54 462.32142 1.8 18 465.27243 2.5 25 466.27582 0.7 7 467.2742 1.1 11 475.30381 0.9 9 476.31187 0.6 6 483.33067 1.3 13 489.31189 1.8 18 490.3194 0.6 6 492.29849 0.7 7 519.33964 0.7 7 520.95713 0.8 8 543.29532 2.5 25 544.30111 0.8 8 583.35278 1.9 19 815.52383 11.0 110 816.53427 6.1 61 817.54862 2.1 21 818.54239 0.6 6 837.49125 22.7 227 838.49853 12.3 123 839.50319 4.2 42 840.51322 1.3 13 851.47981 1.0 10 852.47988 0.6 6 859.48048 1.4 14 860.48362 0.7 7 881.48411 0.5 5 //