ACCESSION: MSBNK-Nihon_Univ-NU000473
RECORD_TITLE: 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 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$LINK: LIPIDBANK BBA0026
CH$LINK: COMPTOX DTXSID50415286

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
//