MassBank Record: NU000385



 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000385
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid CH$NAME: LMST04010021 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$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]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446905 CH$LINK: INCHIKEY XKHVNTXVBMJZFA-NVXQPEKPSA-N CH$LINK: LIPIDBANK BBA0021 CH$LINK: PUBCHEM 5283817
AC$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0006-2109300010-33bea01c082fe9bd69e2 PK$NUM_PEAK: 225 PK$PEAK: m/z int. rel.int. 58.01345 1.8285 18 59.0495 0.6514 7 60.00348 6.517 65 61.01111 0.9976 10 62.02251 9.1948 92 63.99491 7.7656 78 65.00695 0.9888 10 69.02702 2.9012 29 70.5422 0.1952 2 73.03199 0.5961 6 75.03354 0.6203 6 75.99056 0.4607 5 78.94519 6.248 62 79.97948 7.6704 77 80.94101 7.181 72 81.37611 0.1504 2 81.97761 0.1654 2 83.07449 0.6573 7 85.04555 6.268 63 89.04046 1.0527 11 95.96814 1.8815 19 96.97489 2.1484 21 99.02175 1.8236 18 102.97037 0.2869 3 109.01676 0.4596 5 110.98784 1.2272 12 113.00165 11.1605 111 116.00878 1.4644 15 117.05818 0.5618 6 118.0419 0.454 5 119.06187 1.6256 16 123.09419 0.357 4 126.9148 1.4324 14 129.02098 2.9049 29 130.96914 0.406 4 139.03991 0.4573 5 143.03549 0.8488 8 148.05406 0.3942 4 149.01638 0.3141 3 154.98048 0.4604 5 167.00105 2.514 25 169.0022 1.3929 14 171.09234 0.4109 4 173.00926 1.8866 19 178.97391 1.2943 13 180.98197 0.6953 7 183.01717 3.0324 30 189.12628 0.6361 6 195.02288 0.4907 5 197.01957 0.5226 5 197.96369 1.2641 13 199.01812 0.4336 4 210.98159 1.6901 17 212.08728 0.5283 5 217.12905 0.3378 3 218.11144 0.2066 2 223.01266 0.6289 6 225.05028 0.5543 6 227.19488 0.9318 9 228.97495 0.7538 8 235.02495 0.5806 6 247.05592 1.1633 12 248.95853 3.8276 38 249.96382 0.5974 6 253.18873 0.5047 5 255.22774 0.7243 7 261.04142 0.3444 3 283.26224 0.7005 7 297.28843 1.853 19 299.21206 0.3528 4 301.07031 0.4126 4 311.17516 0.6689 7 313.25787 0.692 7 314.94995 0.2731 3 317.28663 0.3046 3 325.18754 0.5836 6 327.26323 0.4177 4 329.30275 0.4354 4 336.32341 0.4462 4 339.20451 0.5881 6 341.25907 1.548 15 343.26523 1.571 16 344.27052 0.417 4 353.27348 0.4084 4 355.27017 0.5949 6 359.25808 4.5599 46 360.26413 1.1911 12 363.26825 0.6561 7 365.28168 0.83 8 369.27994 0.3891 4 371.25316 1.2498 12 372.27585 0.7505 7 373.27718 5.7844 58 374.27985 1.5276 15 375.28387 0.7435 7 378.29252 0.2706 3 379.23304 0.4389 4 380.23218 0.4301 4 381.24414 39.0574 390 382.24593 11.1031 111 383.24903 2.0948 21 384.29965 0.2519 3 389.27197 2.6269 26 390.26096 0.7476 7 391.28617 100 999 391.83427 0.4385 4 392.28938 29.6121 296 393.29387 6.7869 68 394.26454 0.935 9 395.25985 1.4693 15 396.26813 0.4874 5 397.27771 0.7155 7 398.31209 0.4464 4 401.30523 0.1852 2 403.27926 0.3485 3 405.29373 0.5922 6 407.31322 0.4548 5 409.24235 3.1703 32 410.24443 4.9796 50 411.24773 14.9026 149 412.25227 4.4036 44 413.27 2.9809 30 414.265 1.0372 10 417.19699 0.639 6 421.2998 0.9173 9 422.2923 0.4365 4 423.31022 20.1863 202 424.31723 5.5723 56 425.33758 1.3731 14 429.30915 0.3747 4 431.31409 0.4768 5 433.29917 0.4911 5 445.29289 4.9298 49 446.3008 1.7251 17 447.28491 0.82 8 449.2439 0.6308 6 450.31879 2.4912 25 451.33237 1.7857 18 452.24681 0.801 8 453.22491 1.0615 11 455.25972 0.861 9 459.29249 0.786 8 463.24157 1.0582 11 464.24418 2.3548 24 465.26058 1.3482 13 466.329 0.398 4 467.27124 0.9502 9 476.28283 0.839 8 485.28959 4.2728 43 486.28977 1.4604 15 487.25196 2.1317 21 489.28347 1.0798 11 491.07103 0.5966 6 498.3065 0.8402 8 499.17515 1.8796 19 500.14999 0.8177 8 505.06495 0.4014 4 513.30996 2.0618 21 514.32523 0.7168 7 519.25547 1.2157 12 521.29873 0.9304 9 527.27666 1.278 13 529.29495 0.2996 3 533.35671 0.7553 8 535.53661 0.8901 9 541.27998 1.5938 16 542.28136 0.5649 6 543.28366 0.6081 6 547.37106 0.5069 5 553.30213 0.3775 4 555.21682 0.4219 4 561.2739 0.917 9 563.55203 1.3498 13 571.25892 0.7948 8 575.29454 0.7947 8 579.34436 0.4581 5 615.29116 0.5757 6 617.28088 0.4863 5 629.30141 0.7493 7 635.27344 0.1371 1 649.49306 0.6025 6 651.32669 0.7577 8 683.29439 0.5427 5 711.41469 0.5001 5 723.31595 0.4122 4 759.33575 0.5206 5 760.39168 0.2082 2 773.31655 0.3979 4 783.57646 0.3161 3 805.55292 17.9376 179 806.57352 9.8004 98 807.56127 3.1866 32 809.01889 0.3676 4 827.51094 3.0862 31 828.56231 1.7569 18 829.52947 0.6736 7 847.49791 0.4395 4 849.52345 2.448 24 850.51994 1.308 13 851.51701 0.5037 5 861.34687 0.3598 4 861.79659 0.236 2 864.70532 0.1814 2 869.51195 1.0732 11 871.49399 0.8016 8 872.50326 0.5409 5 880.9657 0.3305 3 881.52548 1.1295 11 882.52303 0.6571 7 883.59121 0.2587 3 886.88735 0.1486 1 903.53081 1.0291 10 923.49551 0.6077 6 925.53802 0.9226 9 927.52894 0.5133 5 930.92379 0.421 4 931.46323 0.1645 2 935.51396 0.7066 7 954.42411 0.1124 1 955.66236 0.1049 1 957.52123 0.6486 6 979.48864 0.4903 5 981.4443 0.2886 3 993.38622 0.4391 4 999.56114 0.4581 5 //