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MassBank Record: NU000546

3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay

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

ACCESSION: NU000546
RECORD_TITLE: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-01p9-9100300000-4e0feeddb6da403dbd4a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  59.00751 18.4 184
  59.46521 0.3 3
  61.9806 57.1 570
  68.99019 7.8 78
  73.02479 1.5 15
  75.00135 8.4 84
  87.0395 4.1 41
  89.01521 100.0 999
  89.54345 0.3 3
  90.02193 4.2 42
  91.02586 0.6 6
  96.9566 3.9 39
  98.9595 1.0 10
  101.05679 0.6 6
  110.98578 0.7 7
  112.98073 18.9 189
  113.99113 0.3 3
  115.07107 1.0 10
  121.03025 1.2 12
  128.03093 3.3 33
  129.0702 0.6 6
  137.03211 2.0 20
  143.1072 0.9 9
  145.05531 0.7 7
  146.97535 0.7 7
  157.12619 2.6 26
  174.00651 0.8 8
  177.09751 0.7 7
  201.04132 0.6 6
  212.07948 4.3 43
  213.07996 0.5 5
  227.20193 1.4 14
  241.21902 0.7 7
  242.19846 0.4 4
  253.21492 0.9 9
  255.24198 3.1 31
  256.23699 0.6 6
  265.16115 0.7 7
  281.25454 1.1 11
  283.27183 1.5 15
  293.20102 0.3 3
  297.2026 0.6 6
  311.17224 2.1 21
  312.18365 0.3 3
  325.19605 1.6 16
  326.20465 0.4 4
  332.99627 0.5 5
  334.99897 0.5 5
  339.22655 1.5 15
  340.23397 0.3 3
  421.27778 0.6 6
  423.27178 35.5 355
  424.28551 11.1 111
  428.7248 0.1 1
  445.31445 0.3 3
  455.3328 0.6 6
  457.27424 0.4 4
  459.25567 23.6 236
  460.27442 7.4 74
//

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