MassBank Record: NU000437



 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000437
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (2015.02.03)
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

CH$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: O=C(O)CC[C@@H](C)C2CCC1C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]12C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17-,18?,19+,20+,22+,23+,24-/m1/s1 CH$LINK: INCHIKEY FRYVQXCDSBCDAU-UPASIMOQSA-N
AC$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-2000900020-550599bc33f5c2660937 PK$NUM_PEAK: 131 PK$PEAK: m/z int. rel.int. 51.25484 0.3382 3 59.22331 9.3694 94 60.22423 0.2001 2 61.19187 0.2875 3 62.18993 3.3351 33 65.16455 0.1145 1 69.1787 35.6564 356 69.33674 0.0511 1 70.18037 0.5017 5 73.20214 0.7732 8 79.12057 1.2901 13 81.07354 0.1519 2 85.17649 0.2095 2 87.18904 0.1481 1 89.16572 0.1904 2 93.16939 0.1348 1 97.08833 0.1883 2 99.13007 0.2012 2 111.08403 0.1703 2 113.08853 4.7032 47 121.13775 0.2724 3 125.0903 0.5035 5 151.12094 0.4627 5 153.096 0.5827 6 155.03712 0.672 7 157.1848 0.2704 3 171.06434 0.1409 1 171.19003 0.1573 2 199.21079 0.3279 3 212.10922 2.4148 24 213.1125 0.3609 4 214.10851 0.1228 1 221.18859 0.1588 2 227.22903 0.7846 8 233.18486 0.2942 3 241.2456 0.4478 4 248.98947 0.2244 2 250.17323 0.3112 3 253.24036 0.5065 5 255.25625 2.6825 27 256.2617 0.4242 4 265.17345 0.181 2 269.26978 0.2101 2 279.25662 0.2631 3 280.28342 0.1821 2 281.26766 0.5947 6 282.28026 0.1349 1 283.28568 1.4814 15 284.28767 0.2937 3 297.17294 0.3664 4 311.18039 0.7723 8 325.2013 0.772 8 326.20784 0.1602 2 339.21701 0.5249 5 367.27539 1.0238 10 368.28458 0.3063 3 389.27444 2.9892 30 390.28215 0.888 9 391.28143 0.2544 3 403.26084 0.2294 2 405.2686 0.7376 7 406.27322 0.1834 2 407.27763 100 999 408.28078 28.3117 283 409.28386 4.6618 47 410.29694 0.5741 6 421.28299 0.8813 9 422.30053 0.2478 2 423.2875 0.2019 2 425.24809 0.4016 4 427.24962 0.1633 2 429.26129 1.5185 15 430.26819 0.3975 4 435.27909 0.5136 5 439.30132 0.2172 2 443.2577 0.3983 4 449.28243 13.6955 137 450.28851 4.5423 45 451.29517 0.8502 8 452.2934 0.1525 2 453.31281 0.1675 2 461.28058 0.441 4 465.26374 0.4104 4 467.27973 0.1653 2 471.27936 0.3226 3 475.2605 1.6612 17 476.26715 0.54 5 479.33344 0.8575 9 480.34741 0.2782 3 481.32288 0.2015 2 489.27591 1.074 11 490.28476 0.341 3 491.29799 0.2606 3 497.25479 0.2594 3 503.27257 0.2792 3 505.27588 0.2744 3 511.27014 0.1806 2 517.27164 0.2977 3 521.32244 0.169 2 531.27775 0.2048 2 543.25266 0.4679 5 793.44456 0.1942 2 797.51956 4.2475 42 798.53015 2.3334 23 799.52455 0.8999 9 800.54709 0.2647 3 811.54698 0.1707 2 813.53865 0.2273 2 815.52842 13.5499 135 816.52997 7.4065 74 817.54547 2.3756 24 818.55774 0.6689 7 819.53581 0.2634 3 829.55125 0.7741 8 830.56395 0.4415 4 831.56715 0.1958 2 837.51525 5.1918 52 838.51476 2.7718 28 839.53388 1.5234 15 840.53567 0.5912 6 841.54347 0.1905 2 855.5372 0.1963 2 857.54396 3.0947 31 858.54417 1.8271 18 859.55746 0.9075 9 860.54651 0.367 4 879.53899 0.9835 10 880.5343 0.5727 6 881.52734 0.2561 3 887.59101 0.2214 2 899.56383 0.2511 3 //