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MassBank Record: NU000433

3b,4b,12a-Trihydroxy-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)

ACCESSION: NU000433
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0000900010-8b79509c7f280760ce2b
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  59.22345 0.4394 4
  61.19169 0.368 4
  62.1899 3.1549 32
  64.15897 0.376 4
  65.16421 0.3347 3
  69.1791 5.3245 53
  79.11945 3.9531 39
  80.11735 0.3258 3
  81.07357 0.3581 4
  89.16624 0.1762 2
  97.08789 0.5904 6
  99.13007 0.4704 5
  113.08882 2.1473 21
  125.09026 0.1425 1
  127.09035 0.1499 1
  141.07782 0.3043 3
  143.08721 0.2461 2
  153.09612 0.2037 2
  155.03861 0.1437 1
  157.07477 0.1642 2
  167.04963 0.1685 2
  181.02381 0.2941 3
  212.11186 0.2955 3
  221.18821 0.1988 2
  227.22807 0.4306 4
  233.18582 0.2771 3
  241.24693 0.2945 3
  248.98739 0.8233 8
  250.1712 0.3491 3
  253.24045 0.5684 6
  255.25673 1.7613 18
  256.26157 0.2629 3
  265.17535 0.2033 2
  269.27292 0.2467 2
  279.25214 0.1521 2
  281.2659 0.6044 6
  283.2855 1.0569 11
  284.28767 0.2221 2
  297.1705 0.4271 4
  309.21392 0.2388 2
  311.1806 1.1074 11
  312.19093 0.2182 2
  325.20318 1.0563 11
  326.21674 0.2331 2
  327.27907 0.5659 6
  328.28348 0.125 1
  339.21613 0.6216 6
  343.2784 0.5612 6
  345.29631 0.1784 2
  353.23639 0.2081 2
  359.30643 0.3705 4
  361.28351 0.2414 2
  363.30312 0.8362 8
  364.30418 0.2118 2
  371.26927 0.129 1
  389.27926 0.2499 2
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  395.32456 0.4513 5
  405.26912 0.2153 2
  407.27703 100 999
  408.28011 28.5336 285
  409.28325 4.6116 46
  410.29555 0.5179 5
  429.25851 3.038 30
  430.26532 0.7809 8
  431.27576 0.1902 2
  461.27867 0.6413 6
  462.29507 0.2332 2
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  475.25639 3.2829 33
  476.2636 1.0742 11
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  519.27919 0.2878 3
  543.2416 0.6527 7
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  565.23246 0.2815 3
  583.29334 0.2483 2
  815.53816 2.2277 22
  816.53085 1.2646 13
  817.55704 0.4344 4
  837.51141 7.1664 72
  838.51176 3.8713 39
  839.5272 1.3903 14
  840.53035 0.4163 4
  859.509 0.5827 6
  860.50358 0.3378 3
  905.51803 0.4502 4
  906.52115 0.2661 3
  927.49371 0.258 3
  973.49611 0.1993 2
//

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