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MassBank Record: NU000505

3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay

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

ACCESSION: NU000505
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-004i-9300000000-41f1d9ce216b04a7e89a
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  58.0218 2.8 41
  59.02922 1.8 26
  59.58959 0.5 7
  59.7708 0.5 7
  59.98718 0.2 3
  62.97685 34.5 500
  63.45618 0.2 3
  63.97656 1.0 14
  64.71911 0.3 4
  66.98184 0.2 3
  69.00805 8.1 117
  70.01126 0.4 6
  73.68528 0.2 3
  78.96609 69.0 999
  79.51132 0.5 7
  79.96611 2.0 29
  80.92383 8.4 122
  82.31252 0.4 6
  82.83889 0.3 4
  85.03412 2.3 33
  89.02985 1.7 25
  99.01643 1.0 14
  103.98087 0.3 4
  125.94782 0.4 6
  126.52976 0.4 6
  126.90591 21.0 304
  127.61533 0.6 9
  128.01554 0.3 4
  129.01602 1.5 22
  132.09282 0.1 1
  132.9697 0.2 3
  138.06235 0.2 3
  143.03745 1.5 22
  153.03147 3.9 56
  154.97286 7.3 106
  166.99363 9.7 140
  173.00874 1.0 14
  177.80695 0.3 4
  183.01457 1.8 26
  183.60203 0.5 7
  187.00468 2.9 42
  194.99772 1.4 20
  200.03306 0.5 7
  203.90521 0.2 3
  207.04279 0.4 6
  207.77683 0.3 4
  210.9902 1.9 28
  235.16916 1.9 28
  249.96777 3.7 54
  250.97868 0.8 12
  255.23462 1.0 14
  261.90394 0.3 4
  262.88542 0.7 10
  265.00518 0.8 12
  289.01102 0.4 6
  297.20927 0.4 6
  302.97266 1.1 16
  307.20733 0.3 4
  315.23044 0.5 7
  317.20786 0.6 9
  326.27645 0.2 3
  335.22502 0.2 3
  337.22898 0.3 4
  339.22127 0.7 10
  346.96889 0.4 6
  347.99871 0.4 6
  351.2231 0.6 9
  353.24745 1.2 17
  355.23269 0.7 10
//

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