MassBank Record: NU000372



 1b,3a,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: NU000372
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)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$LINK: CHEMSPIDER 4446938 CH$LINK: INCHIKEY DAKYVYUAVGJDRK-HBLFHMSTSA-N CH$LINK: LIPIDBANK BBA0063 CH$LINK: PUBCHEM 5283850
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-1020900050-045cf62e0aa827127e26 PK$NUM_PEAK: 230 PK$PEAK: m/z int. rel.int. 58.99539 2.2838 23 62.49181 0.7729 8 68.97616 17.2473 172 69.54038 0.8883 9 80.89834 0.3776 4 89.00826 3.7606 38 90.43772 0.3402 3 93.02351 0.7201 7 212.07387 1.8325 18 213.18252 0.7763 8 227.2 3.6271 36 228.19606 0.3378 3 239.05952 1.585 16 241.21491 3.5712 36 242.21368 0.9938 10 253.2143 5.2778 53 254.21878 1.1318 11 255.23466 10.8877 109 256.22427 1.0693 11 257.23469 0.0833 1 264.16213 0.4625 5 265.14967 3.9724 40 266.13907 0.5793 6 267.23627 1.4384 14 269.24399 1.8601 19 270.25067 0.3138 3 271.22041 0.639 6 279.23771 1.0169 10 280.54908 0.5809 6 281.24051 4.2829 43 282.24954 0.8383 8 283.26038 3.1827 32 284.27303 0.5855 6 293.17544 1.4159 14 295.25789 0.5926 6 297.25626 0.947 9 298.70089 0.3345 3 299.23079 0.2513 3 299.80197 0.6281 6 303.85657 0.3672 4 308.25909 0.4103 4 309.17034 1.2057 12 310.32167 0.316 3 311.16318 2.8893 29 312.17241 0.2768 3 313.03728 0.7099 7 325.19664 4.3646 44 331.26127 0.7611 8 331.9696 0.6918 7 339.203 2.0724 21 340.20233 0.2105 2 353.20553 0.7668 8 355.31311 1.0973 11 366.4977 0.3595 4 367.35567 0.6857 7 370.32111 0.5142 5 381.21965 0.2462 2 385.61638 0.2795 3 387.24991 0.5029 5 388.51507 0.3241 3 397.34674 0.5354 5 399.55839 0.3406 3 407.27612 100 999 408.2877 29.502 295 409.28862 4.8959 49 415.19976 0.4223 4 417.41231 0.3652 4 418.06276 0.5955 6 421.29842 0.2533 3 422.30304 0.6903 7 424.32801 0.4527 5 425.3727 0.66 7 426.38216 0.4288 4 427.34408 0.2849 3 429.27118 0.4706 5 432.39052 0.3415 3 439.32988 1.0618 11 440.82584 1.555 16 441.28379 0.3457 3 443.25444 41.0689 410 444.26004 11.2121 112 445.24192 12.1934 122 446.26222 4.0409 40 449.29267 1.5198 15 453.55001 1.4818 15 454.39133 0.6792 7 455.91269 2.7064 27 457.31056 0.8652 9 458.30674 0.4273 4 459.8852 0.2464 2 462.45439 0.5851 6 463.15171 0.7308 7 465.25952 4.5921 46 466.26432 1.3221 13 467.25747 1.8823 19 469.63 0.309 3 470.28158 0.6402 6 475.33059 0.7064 7 477.28564 0.7411 7 478.21312 0.3141 3 478.50958 0.3966 4 479.47696 0.2452 2 481.28535 0.4592 5 482.32024 0.6619 7 484.88638 0.4219 4 485.27578 0.1883 2 486.28896 0.4311 4 492.27253 0.6601 7 493.27989 0.5212 5 494.61591 0.7079 7 495.29771 0.3672 4 497.3065 1.3471 13 504.75982 0.5166 5 505.60759 0.6133 6 506.56217 0.4268 4 507.26543 0.6054 6 508.1153 0.6654 7 509.31163 0.4622 5 512.41532 0.373 4 517.551 0.3535 4 518.94632 1.2892 13 521.31191 0.8881 9 529.49822 0.5096 5 531.24908 0.6522 7 538.60965 0.4738 5 540.10154 0.4383 4 542.54227 0.6337 6 543.25633 0.8568 9 551.43258 0.5981 6 553.19159 1.4163 14 555.77283 0.6937 7 561.442 0.9998 10 562.97914 0.4069 4 564.5744 0.4985 5 572.45764 0.7562 8 572.90895 0.3336 3 579.35952 0.4615 5 580.26776 0.406 4 581.06304 0.5483 5 598.46647 0.2402 2 600.64551 0.3456 3 601.41127 0.2888 3 627.48666 0.7038 7 628.31367 0.6292 6 635.45433 0.4326 4 636.82186 0.4587 5 637.5657 0.4571 5 638.71207 0.4925 5 659.02335 0.3677 4 663.53966 0.9083 9 664.51162 0.6114 6 665.75798 0.5589 6 681.6822 0.7171 7 690.6671 0.9122 9 691.61222 0.9415 9 696.03652 0.3058 3 711.26323 0.7038 7 713.4182 0.4792 5 716.45955 0.3279 3 717.04335 0.5388 5 719.42833 0.6426 6 722.65672 0.4598 5 729.51716 0.4211 4 731.39671 0.2084 2 732.78404 0.4438 4 735.59459 0.4612 5 738.71483 0.3841 4 739.88463 0.5186 5 743.60846 0.7014 7 755.14374 0.4339 4 759.36039 0.6086 6 762.87239 0.5776 6 765.54431 0.3019 3 793.10126 0.3173 3 793.99777 0.751 8 795.62606 1.0723 11 801.63855 0.7225 7 814.31992 0.7152 7 815.56492 69.1402 691 816.57508 40.2137 402 817.56901 13.9153 139 825.15278 1.1128 11 827.76196 0.5323 5 829.59423 0.5071 5 834.81369 0.5395 5 837.57453 4.406 44 838.56409 2.2374 22 842.57947 0.3724 4 843.6918 0.3373 3 849.1099 0.5843 6 851.56746 2.8067 28 852.54804 1.7537 18 853.54639 1.3606 14 856.51048 0.4072 4 857.58018 1.0222 10 865.03482 0.9852 10 865.72831 0.9024 9 866.80375 0.7551 8 868.12295 0.455 5 870.6774 0.3487 3 871.72111 0.7593 8 872.34764 0.4036 4 873.54912 2.2474 22 880.19822 0.5698 6 881.23012 0.3281 3 883.59354 0.6374 6 888.50551 0.6034 6 891.6704 0.51 5 894.82328 0.6091 6 895.51096 1.6399 16 899.62491 0.4248 4 900.56201 0.8657 9 907.43718 0.6386 6 915.56852 0.3483 3 924.56025 0.3552 4 926.98101 0.298 3 927.60913 0.719 7 932.74975 0.3179 3 934.89286 0.2646 3 937.02039 1.4073 14 939.34902 0.4438 4 948.63795 0.2728 3 952.05351 0.4091 4 964.25761 0.4853 5 964.91654 0.6631 7 973.65015 0.5214 5 985.01084 0.5702 6 986.49109 1.1436 11 988.65795 0.5458 5 989.65884 0.3629 4 //