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MassBank Record: NU000394

2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: NU000394
RECORD_TITLE: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446950
CH$LINK: INCHIKEY JVRPXPQFLWKXPC-WLZJUEHXSA-N
CH$LINK: LIPIDBANK BBA0076
CH$LINK: PUBCHEM CID:5283862

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-1004900010-1832a5275033806fd056
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.07335 1.2513 13
  62.02014 5.3091 53
  63.99718 2.8869 29
  65.00447 1.1371 11
  69.02439 2.285 23
  71.07966 1.441 14
  73.0594 1.466 15
  78.98405 2.9855 30
  79.9817 3.5 35
  80.93793 1.6436 16
  85.04775 1.1403 11
  96.977 0.8046 8
  98.97109 1.5659 16
  112.99736 2.5355 25
  248.9584 4.2753 43
  298.94595 1.4119 14
  311.22576 0.6474 6
  313.25644 2.8579 29
  314.25859 0.7915 8
  315.25187 1.2973 13
  325.26026 1.3449 13
  327.26151 1.3084 13
  329.24752 2.0765 21
  331.26098 14.6651 147
  332.27002 4.2123 42
  333.26983 1.1517 12
  343.26317 3.9001 39
  344.26844 1.0341 10
  345.27517 2.9185 29
  359.26684 1.813 18
  361.26913 7.9411 79
  362.27797 2.2526 23
  363.28821 10.1502 101
  364.29987 2.9063 29
  377.31601 1.38 14
  387.25993 1.0008 10
  389.26888 1.3945 14
  393.30238 1.1293 11
  395.30349 1.6037 16
  396.32354 0.4532 5
  397.2392 1.2535 13
  405.26655 1.5008 15
  407.27404 100 999
  408.2856 28.9536 289
  409.28649 5.957 60
  410.2886 0.7045 7
  425.23643 1.1204 11
  427.244 3.7998 38
  428.25565 0.9505 9
  429.25629 3.92 39
  430.27032 0.9701 10
  461.28546 5.879 59
  462.2986 1.9056 19
  837.54536 11.6541 116
  838.5348 6.422 64
  839.55896 2.2186 22
  859.53399 2.1534 22
  860.53631 1.105 11
  881.50972 1.2299 12
//

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