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MassBank Record: NU000362

1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000362
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a-Dihydroxy-5b-cholan-24-oic acid
CH$NAME: (1b,3a,5b)-1,3-Dihydroxycholan-24-oic acid
CH$NAME: LMST04010020
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2CC[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)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$LINK: CHEMSPIDER 4446904
CH$LINK: INCHIKEY BASPEALOGWANGT-ZGCQFCDISA-N
CH$LINK: LIPIDBANK BBA0020
CH$LINK: PUBCHEM CID:5283816

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$SPLASH: splash10-000x-3029100800-81db638e97916d2e59f7
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  58.9962 6.8068 68
  61.97145 22.8434 228
  68.98094 3.7352 37
  73.01376 0.6184 6
  78.90547 0.6226 6
  80.89716 0.5587 6
  87.02663 1.2184 12
  89.01194 10.3107 103
  96.95052 1.4048 14
  98.93388 0.4839 5
  112.97183 0.5249 5
  115.06767 0.6162 6
  121.02288 0.8818 9
  143.0981 0.9608 10
  157.11772 3.5358 35
  171.13616 1.1057 11
  180.9888 0.3526 4
  199.16859 1.1553 12
  208.0997 0.565 6
  212.07186 6.3039 63
  213.07721 0.4546 5
  227.1974 2.6825 27
  239.06558 1.084 11
  241.21178 2.0074 20
  242.21968 0.5277 5
  253.21073 3.1847 32
  254.21517 0.6641 7
  255.23101 6.08 61
  255.87166 0.0619 1
  256.23002 0.6521 7
  257.24042 0.2001 2
  264.16773 0.5725 6
  265.14566 0.9414 9
  267.24181 0.603 6
  269.2495 1.0722 11
  279.23319 0.8097 8
  281.2458 2.4154 24
  282.25481 0.375 4
  283.26564 2.5013 25
  284.25839 0.2445 2
  293.1805 0.4551 5
  307.26101 0.4378 4
  309.15438 0.5146 5
  311.16791 0.589 6
  339.19634 0.2748 3
  367.37059 0.5552 6
  369.25939 0.4396 4
  373.26781 0.6338 6
  374.27045 0.0954 1
  391.27617 100 999
  391.88258 0.8632 9
  392.27934 31.6148 316
  393.29549 5.1225 51
  396.42222 0.1012 1
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  407.29078 0.7246 7
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  423.31126 13.3879 134
  424.30611 4.2457 42
  427.26111 2.101 21
  428.26059 0.679 7
  429.27345 0.8581 9
  430.2875 0.3206 3
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  482.32119 0.2669 3
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  633.52087 0.5589 6
  645.50308 1.2248 12
  646.50667 0.6581 7
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  649.53712 0.1575 2
  673.57689 0.8585 9
  674.57145 0.4368 4
  675.56673 1.0317 10
  676.54743 0.4369 4
  765.60124 0.6733 7
  766.61258 0.4308 4
  781.58267 0.4418 4
  783.57752 75.457 754
  784.56764 41.3175 413
  785.57491 14.2798 143
  786.63241 4.297 43
  792.34525 0.1156 1
  797.6293 0.6356 6
  799.61118 0.493 5
  800.61138 0.3724 4
  805.57157 5.0069 50
  806.59222 2.7642 28
  811.62125 0.054 1
  813.5868 0.5635 6
  814.54524 0.4764 5
  815.58839 0.3056 3
  819.66644 0.2518 3
  827.61567 0.6945 7
  828.58233 0.265 3
  830.55132 0.4687 5
//

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