ACCESSION: MSBNK-Nihon_Univ-NU000432
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446952
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N
CH$LINK: LIPIDBANK BBA0078
CH$LINK: PUBCHEM CID:5283864

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$SPLASH: splash10-0aor-7110900020-df691a0c5c16174e3d48
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  51.25479 0.6999 7
  59.22313 15.5285 155
  60.2245 0.3209 3
  61.19207 0.8389 8
  62.18972 5.7602 58
  65.1647 0.1628 2
  69.17869 82.2932 822
  69.38743 0.3441 3
  69.7482 0.6076 6
  70.18047 1.1524 12
  73.20171 1.5358 15
  79.11967 3.4084 34
  81.07394 0.3543 4
  85.17525 0.4586 5
  87.18825 0.4726 5
  89.16519 0.7926 8
  93.16942 0.1884 2
  97.08906 0.6343 6
  99.12984 0.6472 6
  111.08721 0.2605 3
  113.08788 10.1576 101
  114.09117 0.2724 3
  121.13155 0.1649 2
  125.08978 1.5435 15
  127.09098 0.2645 3
  141.08887 0.1338 1
  143.0871 0.2055 2
  143.17927 0.1932 2
  148.18092 0.1354 1
  151.11893 0.1379 1
  153.09523 1.4915 15
  155.03539 2.2425 22
  157.0749 0.1506 2
  157.18461 0.4924 5
  167.04929 0.363 4
  171.19095 0.2302 2
  181.0255 0.3337 3
  187.04924 0.3544 4
  199.21072 0.7331 7
  205.1943 0.143 1
  212.10851 3.0614 31
  213.11168 0.5462 5
  214.10794 0.1433 1
  221.18869 0.3 3
  225.21587 0.2837 3
  227.22812 1.8994 19
  228.23479 0.3355 3
  233.18412 0.376 4
  239.22834 0.2363 2
  241.24465 1.0153 10
  242.24184 0.2486 2
  248.98805 0.9567 10
  250.17179 0.428 4
  253.23925 1.9293 19
  254.25129 0.4378 4
  255.25523 4.4813 45
  256.2597 0.7942 8
  265.17284 0.4927 5
  267.25517 0.3085 3
  269.27156 0.5141 5
  279.25269 0.3422 3
  280.28441 0.3654 4
  281.26629 1.3624 14
  282.27812 0.2816 3
  283.28475 1.9716 20
  284.28748 0.4094 4
  293.19974 0.236 2
  297.17366 0.5647 6
  307.22635 0.222 2
  309.21419 0.3405 3
  311.17998 1.234 12
  312.1856 0.2384 2
  323.2372 0.1966 2
  325.20037 1.0677 11
  326.20777 0.2617 3
  339.21548 0.759 8
  340.21715 0.1583 2
  353.2207 0.2213 2
  367.36897 0.1719 2
  391.28353 0.3823 4
  395.25794 0.2203 2
  405.26706 0.184 2
  407.27614 100 999
  408.27978 28.187 282
  409.28274 4.6177 46
  410.29753 0.5487 5
  410.6717 0.1602 2
  429.26088 2.2194 22
  430.26514 0.5881 6
  431.26722 0.2672 3
  443.24568 0.4701 5
  445.24914 0.1867 2
  461.27822 0.6846 7
  462.29614 0.242 2
  465.23472 0.4178 4
  467.24164 0.1796 2
  475.2556 4.9047 49
  476.26395 1.5528 16
  477.27285 0.2875 3
  489.27476 1.6732 17
  490.28325 0.5454 5
  497.24705 0.7524 8
  498.25803 0.2116 2
  505.27172 0.631 6
  506.28448 0.2014 2
  511.26164 0.2726 3
  519.27918 0.2387 2
  521.27004 0.1738 2
  543.23997 1.3799 14
  544.24482 0.5073 5
  557.24521 0.3735 4
  561.30982 0.2683 3
  565.22881 0.3097 3
  579.23412 0.1917 2
  583.29109 0.2595 3
  611.22672 0.1734 2
  657.20892 0.176 2
  793.43847 0.3415 3
  815.52696 14.531 145
  816.52704 7.889 79
  817.54602 2.5572 26
  818.05447 0.2086 2
  818.55514 0.7275 7
  821.46505 0.1397 1
  837.51253 6.5658 66
  838.512 3.6457 36
  839.52734 1.2251 12
  840.52895 0.3489 3
  859.51594 0.408 4
  860.50379 0.2119 2
  905.52156 0.5062 5
  906.52001 0.3055 3
  973.48902 0.2209 2
//