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MassBank Record: NU000548

3a,6b,7a,12a-Tetrahydroxy-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: NU000548
RECORD_TITLE: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
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$NAME: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446987
CH$LINK: INCHIKEY COCMFMBNEAMQMA-VGKGADPCSA-N
CH$LINK: LIPIDBANK BBA0120
CH$LINK: PUBCHEM CID:5283899

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$SPLASH: splash10-0229-4001900020-6b015e13a1973b3efe11
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  61.9803 84.6 845
  62.98349 0.5 5
  63.98923 0.7 7
  68.9919 1.4 14
  78.92169 0.5 5
  79.9548 1.1 11
  80.91275 0.2 2
  89.0211 1.2 12
  93.03979 0.4 4
  96.95678 2.3 23
  98.9466 0.9 9
  128.03184 1.3 13
  146.96876 0.2 2
  183.01753 0.6 6
  207.03718 0.3 3
  227.20366 0.5 5
  250.15226 0.6 6
  255.24583 2.1 21
  257.22361 0.2 2
  260.98637 0.3 3
  265.16085 0.8 8
  281.2487 0.8 8
  283.27151 1.8 18
  284.29241 0.2 2
  297.16162 1.5 15
  298.1985 0.4 4
  309.19528 0.7 7
  311.16932 6.8 68
  312.1769 0.9 9
  313.20366 0.5 5
  325.19204 5.3 53
  326.20262 1.1 11
  327.23029 0.4 4
  329.29009 0.2 2
  337.22597 0.5 5
  339.21422 5.0 50
  340.21335 0.9 9
  341.23926 0.4 4
  353.2148 0.5 5
  377.28641 0.7 7
  381.28342 0.3 3
  421.27103 1.7 17
  422.2945 0.7 7
  423.26725 100.0 999
  423.8686 0.7 7
  424.27902 30.1 301
  425.28996 6.2 62
  439.28129 0.2 2
  455.31538 0.9 9
  456.33333 0.3 3
  457.30092 0.3 3
  459.25661 13.1 131
  460.2781 3.6 36
  461.2517 4.1 41
  462.26749 0.8 8
  465.3218 0.2 2
  466.51097 0.2 2
  471.23427 0.2 2
  481.24269 5.1 51
  482.25462 1.2 12
  483.2575 1.5 15
  484.25955 0.6 6
  486.27797 1.1 11
  487.29047 0.3 3
  490.74241 0.1 1
  508.26275 1.4 14
  535.29786 0.7 7
  845.58062 0.2 2
  847.56512 23.3 233
  848.58915 13.2 132
  849.58569 5.0 50
  869.5803 4.5 45
  870.56921 4.8 48
  877.57772 0.1 1
  881.08236 0.2 2
  882.39038 0.2 2
  883.57516 2.1 21
  884.56947 1.3 13
  885.56759 0.9 9
  886.55971 0.5 5
  893.61081 0.2 2
  905.57133 0.8 8
  927.50423 0.7 7
  928.51447 0.4 4
  929.5398 0.4 4
//

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