MassBank Record: NU000367



 1b,3a,7a-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: NU000367
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid CH$NAME: 1b,3a,7a-Trihydroxy-5b-cholanoic acid CH$NAME: 1b-Hydroxychenodeoxycholate CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.287994 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446934 CH$LINK: INCHIKEY GYUVAHWOVINGNE-YUTHQQRISA-N CH$LINK: LIPIDBANK BBA0058 CH$LINK: PUBCHEM 5283846
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: splash10-0bt9-1020911151-f89b28606fb3d54e0657 PK$NUM_PEAK: 216 PK$PEAK: m/z int. rel.int. 58.97837 17.5473 175 59.98368 0.241 2 61.95474 18.8586 188 64.93769 1.927 19 68.96669 7.5623 76 69.49173 2.0836 21 73.0008 0.8762 9 85.0052 1.1989 12 89.00336 10.9512 109 98.92748 1.4199 14 112.97418 1.7426 17 118.92808 0.5277 5 138.10744 1.3595 14 148.10479 2.6979 27 197.15491 1.3012 13 203.89819 0.8509 9 205.15407 2.0764 21 212.07449 63.434 634 213.07126 7.0382 70 214.07036 1.9124 19 218.76083 1.0787 11 227.19134 1.7872 18 235.17523 1.0134 10 243.92245 0.8886 9 249.10416 1.5365 15 249.9327 0.9997 10 255.23399 3.1713 32 256.23299 0.2747 3 260.96207 1.5716 16 265.13907 2.0356 20 273.16379 1.0464 10 274.98828 0.9246 9 275.66302 0.9857 10 277.41729 1.5999 16 281.23894 1.8162 18 283.27858 0.9157 9 284.7485 1.794 18 293.20372 0.6748 7 294.86103 1.2225 12 303.10476 1.6974 17 303.8234 2.0077 20 311.97197 1.509 15 315.20718 1.2581 13 325.21482 1.4174 14 341.50442 1.2775 13 359.90061 0.8487 8 362.82457 1.2347 12 369.03622 1.2894 13 376.60325 5.33 53 385.55359 1.0805 11 393.33402 0.8398 8 406.54541 0.862 9 407.28247 100 999 408.28213 27.2101 272 409.2711 4.8974 49 411.89825 4.7985 48 415.44621 1.3424 13 419.57657 3.8702 39 421.2804 0.198 2 424.41912 2.6474 26 427.30144 3.8952 39 429.26504 11.5288 115 430.25463 3.2064 32 436.30231 2.8568 29 439.29875 34.4359 344 440.32457 8.9926 90 443.2355 1.9378 19 446.26806 3.7834 38 449.29846 43.5221 435 450.29837 16.203 162 455.96873 4.4141 44 465.23967 1.2362 12 467.27575 1.0896 11 471.29727 0.9856 10 474.55256 0.7969 8 475.28462 1.1426 11 476.27444 0.6173 6 478.81151 0.8564 9 480.28275 0.4402 4 481.32947 13.744 137 483.30972 1.4346 14 485.26807 1.1569 12 489.27486 2.3501 23 491.32363 0.2948 3 492.29077 0.6848 7 492.94478 1.3932 14 495.30282 1.3601 14 499.2454 3.592 36 501.35449 1.6598 17 503.29614 0.821 8 507.28362 0.7807 8 511.26017 0.5297 5 512.2734 0.523 5 513.34105 1.3652 14 517.31442 0.8419 8 519.28671 1.0274 10 521.28965 1.0585 11 527.26749 0.8044 8 533.32024 0.7337 7 534.30061 0.6215 6 535.24097 0.5772 6 536.55067 1.3188 13 537.3154 2.8438 28 541.28433 1.0658 11 542.71123 0.8631 9 543.27428 1.0944 11 547.2789 1.1467 11 548.52042 0.8894 9 554.95735 1.5701 16 559.29738 1.0446 10 565.40461 1.8176 18 569.33514 1.4997 15 578.65383 0.7476 7 581.02373 1.4537 15 583.2846 1.2372 12 584.66604 1.0998 11 586.23458 0.7127 7 589.44952 1.885 19 593.85031 4.2745 43 599.7964 1.4447 14 601.34174 2.7779 28 603.04826 1.8673 19 604.85865 1.3268 13 607.7028 1.8208 18 608.74926 2.1621 22 610.43713 0.8919 9 612.41898 1.5451 15 618.75023 1.347 13 620.3785 3.3283 33 622.77343 0.7906 8 623.83279 1.0397 10 632.13257 8.1049 81 637.4631 1.2456 12 643.48856 1.0555 11 650.51901 1.1017 11 664.54255 2.0495 20 669.44343 3.3182 33 673.6738 0.6286 6 677.47259 0.8992 9 682.51319 2.7702 28 691.56516 2.3227 23 697.00007 1.1655 12 701.76916 1.2107 12 705.53665 4.8558 49 710.31909 1.5335 15 714.36143 5.4968 55 718.69959 1.1565 12 721.56205 2.6157 26 724.33504 1.8112 18 728.57607 1.7315 17 734.58541 2.6451 26 735.54408 1.0803 11 738.4879 0.9677 10 741.90304 1.1004 11 744.77913 2.2447 22 746.24341 1.5694 16 749.03111 1.8052 18 755.09166 6.0096 60 759.32422 1.9194 19 771.96186 2.0701 21 773.81322 1.2593 13 776.79972 1.2331 12 778.22936 1.3841 14 786.58689 1.3197 13 793.80973 1.0983 11 796.55175 1.7248 17 799.56511 0.6133 6 801.59942 0.64 6 802.60085 0.4032 4 804.78947 1.1188 11 808.03612 1.8477 18 809.98053 0.9877 10 813.50654 1.1166 11 815.59216 44.2175 442 816.55176 27.695 277 817.61304 10.1447 101 826.12805 1.5352 15 830.91165 6.2417 62 835.57278 2.0014 20 836.69748 1.0625 11 837.56708 10.4333 104 838.55659 6.2634 63 846.80238 1.3833 14 849.54849 7.7351 77 853.26279 1.2467 12 854.36488 0.9967 10 857.58912 17.1926 172 858.57312 12.0023 120 874.4984 6.7839 68 879.6296 2.268 23 880.60867 1.3831 14 885.88052 0.9566 10 893.82662 2.9223 29 895.64231 2.1298 21 897.45984 1.9454 19 899.61503 3.8146 38 900.64053 2.8617 29 907.39157 2.1794 22 909.45201 0.9603 10 910.60759 0.8855 9 911.79949 1.4826 15 917.52077 1.3029 13 921.57747 3.6734 37 926.57571 0.8562 9 932.3611 1.0255 10 935.585 2.4607 25 940.49453 5.0511 50 943.94972 2.8919 29 955.28205 0.3698 4 956.86741 2.7147 27 965.78439 1.0138 10 970.97447 2.5422 25 976.69411 0.8975 9 980.08598 0.2987 3 994.41842 1.6162 16 996.96615 0.8346 8 //