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MassBank Record: NU000503

3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay

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

ACCESSION: NU000503
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.13
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
COMMENT: In-suorce decay

CH$NAME: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446942
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-RIDSGAKHSA-N
CH$LINK: LIPIDBANK BBA0068
CH$LINK: PUBCHEM CID:5283854

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$SPLASH: splash10-0a4r-2000900020-81c1c580d05f45e0e1e5
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  59.02952 1.3 13
  61.00132 4.7 47
  62.00184 8.7 87
  63.97804 0.6 6
  69.00589 36.5 365
  73.01735 0.8 8
  78.96625 27.5 275
  79.96749 0.4 4
  80.92441 2.5 25
  85.03504 0.7 7
  96.96793 0.9 9
  112.98778 6.3 63
  125.00182 1.3 13
  126.9065 5.0 50
  153.03203 1.0 10
  154.97294 2.5 25
  166.99562 1.3 13
  187.00406 0.9 9
  248.95885 9.4 94
  249.9656 0.6 6
  255.23614 1.6 16
  283.2631 0.8 8
  384.94493 0.7 7
  389.27904 2.2 22
  390.28029 0.6 6
  391.28497 0.6 6
  405.27219 1.0 10
  407.27788 100.0 999
  408.28159 28.2 282
  409.29007 5.0 50
  410.29364 0.5 5
  421.30044 1.8 18
  425.29288 0.7 7
  429.265 9.6 96
  430.26573 2.5 25
  439.30452 70.7 706
  440.31012 20.3 203
  440.82605 0.4 4
  441.3153 3.7 37
  442.32737 0.5 5
  461.29126 3.5 35
  462.29686 1.2 12
  465.24779 1.9 19
  467.25183 0.7 7
  475.28233 1.1 11
  476.27815 0.6 6
  483.29619 1.1 11
  489.28301 3.3 33
  490.29815 1.2 12
  511.27514 0.8 8
  543.25994 2.0 20
  544.26877 0.6 6
  583.31799 1.6 16
  797.56708 0.7 7
  815.5681 9.5 95
  816.57826 5.4 54
  817.59293 1.7 17
  818.59121 0.5 5
  837.54841 24.9 249
  838.55352 13.3 133
  839.55955 4.5 45
  840.57081 1.2 12
  859.56006 1.3 13
  860.55085 0.8 8
  881.54785 0.6 6
//

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