MassBank Record: NU000473



 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000473
RECORD_TITLE: 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (2015.02.04)
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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446910 CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N CH$LINK: LIPIDBANK BBA0026
AC$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$SPLASH: splash10-0296-9234100000-a365d5e079c4a0ad3a14 PK$NUM_PEAK: 170 PK$PEAK: m/z int. rel.int. 51.19945 1.0648 11 58.13217 1.058 11 59.16849 0.9747 10 60.11837 0.8666 9 61.13548 9.164 92 62.13424 41.9312 419 63.18871 0.5835 6 64.1041 7.9961 80 65.1097 10.0197 100 67.10264 0.4086 4 69.12553 100 999 69.68947 0.5827 6 70.12704 1.414 14 73.12887 2.494 25 75.11495 0.6015 6 79.06843 22.2522 222 80.06567 1.7952 18 81.02329 2.4143 24 85.12429 5.6471 56 87.10031 0.7456 7 89.11551 0.7094 7 91.12654 0.4455 4 92.13728 1.9264 19 93.11962 11.2924 113 94.12127 0.7791 8 96.03309 0.92 9 97.04093 2.6138 26 99.08342 2.2025 22 100.07932 0.5576 6 107.102 0.623 6 109.07899 0.4183 4 111.04158 0.466 5 113.04541 13.2732 133 113.23291 0.2804 3 114.04611 0.5283 5 116.05474 0.442 4 117.1091 0.6297 6 119.048 0.6515 7 121.09353 0.4467 4 125.04805 1.3848 14 127.05761 0.4647 5 129.06048 0.6561 7 131.04845 0.4154 4 136.07892 1.9579 20 139.074 0.8461 8 141.03544 7.7021 77 142.0374 0.676 7 143.03038 1.1662 12 146.12803 1.8156 18 148.1401 2.1888 22 149.14196 0.7971 8 151.07479 0.5223 5 153.0585 1.5577 16 154.99782 4.348 43 156.03449 2.2564 23 157.14542 0.939 9 163.13145 1.1319 11 167.01343 2.5099 25 169.00463 0.5437 5 171.1564 0.6074 6 173.02024 0.951 10 180.99182 0.7744 8 181.9798 0.7343 7 183.12178 0.8524 9 185.15521 0.3436 3 187.01313 1.1467 11 195.02971 0.2371 2 197.97147 0.9542 10 199.1764 1.6439 16 205.16535 7.6815 77 206.16939 1.4792 15 207.04094 0.6858 7 210.9893 0.9166 9 212.07768 18.7043 187 213.0834 2.5619 26 214.07514 0.918 9 215.13332 0.6103 6 219.17841 4.8449 48 220.1673 1.3339 13 223.02465 0.3791 4 227.20456 2.8734 29 228.2043 0.4821 5 233.15562 1.4804 15 235.03139 1.0284 10 237.16066 0.427 4 239.06808 0.4283 4 241.21771 2.0572 21 242.22435 0.6738 7 247.05227 2.4357 24 248.96017 10.2392 102 250.14527 1.5132 15 251.03537 0.8612 9 253.21638 1.0904 11 254.22668 0.3362 3 255.23264 10.9315 109 256.23283 1.5371 15 257.20814 0.6984 7 261.02945 0.4083 4 265.14712 0.5835 6 266.08136 0.3941 4 269.25041 1.5971 16 279.22396 0.5061 5 281.24794 2.3451 23 283.2619 6.5211 65 284.2686 1.3321 13 285.24838 0.3457 3 289.04091 0.3583 4 295.22382 0.3498 3 297.23334 1.3521 14 299.25118 0.5851 6 301.06116 1.0292 10 302.97276 0.3931 4 305.09937 0.4623 5 309.24868 1.3388 13 311.16992 1.1068 11 313.23958 0.5667 6 315.04114 0.2651 3 325.19659 0.9882 10 330.97823 0.525 5 336.32476 0.5032 5 337.27518 0.5304 5 339.21268 0.7357 7 367.35402 0.4435 4 380.98572 0.9917 10 384.94123 0.3817 4 389.26523 0.3966 4 391.28353 74.9967 749 392.29031 22.6006 226 393.30016 4.2267 42 394.3058 0.1689 2 395.28781 0.7465 7 409.07192 0.9163 9 411.26224 0.7046 7 413.2744 2.3834 24 414.2722 0.5802 6 423.31543 6.9005 69 424.31635 1.8868 19 425.3291 0.5162 5 430.97513 0.9685 10 433.28362 0.4172 4 437.06596 0.428 4 439.05156 0.4943 5 445.29579 3.2717 33 446.30418 0.9384 9 447.29733 0.6975 7 451.07579 1.0246 10 459.28187 0.5117 5 463.27754 0.6381 6 467.28255 1.3522 14 479.04185 0.413 4 480.98226 1.2515 13 485.29183 1.2966 13 491.06408 0.4189 4 493.0473 0.2343 2 507.08952 0.446 4 519.05362 0.4028 4 521.29399 0.5661 6 527.27718 0.9067 9 530.99541 1.1744 12 535.53268 0.3803 4 575.30698 0.4398 4 580.98184 1.303 13 630.98225 0.8219 8 680.96132 0.6189 6 730.96586 0.7701 8 780.97029 0.9067 9 805.58422 0.301 3 880.94408 0.3391 3 930.96136 0.4049 4 980.93314 0.4669 5 //