MassBank Record: NU000422



 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000422
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; -60 V
DATE: 2016.01.19 (2015.02.02)
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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446936 CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N CH$LINK: LIPIDBANK BBA0061 CH$LINK: PUBCHEM 5283848
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: splash10-066r-9100700020-efc5dac7d66645370510 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 51.25142 0.913 9 59.21985 0.2848 3 61.18823 1.1525 12 62.18597 4.3264 43 69.17468 100 999 69.3841 0.6641 7 69.73798 0.9013 9 70.17623 1.4096 14 73.17699 0.9474 9 79.11482 2.5288 25 85.13463 0.0998 1 85.16884 0.2425 2 89.1601 0.4007 4 97.08204 0.4927 5 99.12358 0.3814 4 111.08009 0.2274 2 113.0807 11.1289 111 114.08493 0.2623 3 125.08251 1.2033 12 153.08584 1.2181 12 155.02557 3.2324 32 157.17461 0.1867 2 167.03742 0.5383 5 181.01592 0.1861 2 187.03436 0.4894 5 199.19824 0.2188 2 212.09577 1.8653 19 213.09734 0.1923 2 227.21395 0.5904 6 241.23094 0.2779 3 248.96966 1.7527 18 253.22437 0.321 3 255.24076 1.2801 13 256.2449 0.2282 2 265.157 0.2611 3 268.96385 0.1914 2 281.2519 0.2734 3 283.26838 0.4728 5 297.1546 0.2139 2 311.16176 0.5151 5 325.18087 0.4939 5 339.19668 0.3498 3 362.932 0.2661 3 407.25048 47.8794 478 408.25475 13.4652 135 409.25693 2.2354 22 410.27005 0.2847 3 429.23646 0.8458 8 430.23886 0.206 2 439.26991 15.3676 154 440.2764 4.4489 44 441.28651 0.7818 8 443.22124 0.6188 6 445.22509 0.2025 2 453.25471 1.7018 17 454.26202 0.5539 6 461.25086 0.3993 4 465.20162 0.4698 5 467.21209 0.1799 2 475.22675 3.2036 32 476.2354 1.0555 11 477.24926 0.2341 2 497.21691 0.3521 4 521.23348 0.3431 3 543.20475 0.915 9 544.20948 0.3336 3 561.27305 0.3208 3 583.253 0.2311 2 611.36523 0.3384 3 611.85999 0.208 2 657.16615 0.3511 4 815.47494 12.5834 126 816.47643 6.9249 69 817.49385 2.2153 22 818.50411 0.6091 6 837.45845 6.8585 69 838.45896 3.702 37 839.47398 1.3222 13 840.47491 0.3893 4 859.45527 0.2566 3 905.46447 0.2298 2 //