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MassBank Record: NU000494

3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay

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

ACCESSION: NU000494
RECORD_TITLE: 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.12
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$NAME: 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: alpha-Muricholic 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 4446940
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-GDYCBZMLSA-N
CH$LINK: LIPIDBANK BBA0066
CH$LINK: PUBCHEM CID:5283852

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$SPLASH: splash10-0a4r-2001900020-27ef88668dc0fd6ea040
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  58.02146 0.7 7
  61.00191 1.3 13
  62.00321 6.1 61
  62.97837 4.0 40
  63.97692 1.1 11
  69.00768 6.7 67
  78.96729 48.2 482
  79.5088 0.3 3
  79.96732 1.3 13
  80.92516 3.9 39
  85.03379 1.7 17
  89.02985 1.6 16
  96.96548 1.1 11
  112.98899 6.9 69
  125.00408 0.6 6
  126.90807 4.1 41
  129.0186 1.5 15
  143.03284 1.2 12
  153.03208 2.6 26
  154.97392 3.1 31
  166.99599 3.5 35
  170.94566 0.4 4
  173.0105 1.0 10
  187.01068 1.6 16
  197.96516 0.6 6
  210.98785 0.9 9
  248.96113 26.5 265
  249.97111 1.3 13
  250.99037 0.5 5
  341.25269 0.8 8
  353.24408 1.0 10
  355.2348 1.6 16
  357.25318 0.8 8
  369.24745 1.8 18
  370.25499 0.5 5
  371.26635 9.9 99
  372.26906 2.8 28
  373.27669 0.8 8
  375.26301 2.2 22
  376.26778 0.6 6
  377.27521 1.0 10
  381.25417 0.6 6
  384.94376 2.7 27
  387.26186 8.0 80
  388.26377 2.2 22
  389.27511 7.4 74
  390.27714 2.1 21
  391.28226 1.5 15
  392.29369 0.4 4
  393.25809 0.6 6
  403.27761 1.1 11
  405.26825 33.3 333
  406.27171 9.4 94
  407.28316 100.0 999
  408.28747 28.6 286
  409.2917 6.7 67
  410.28645 1.1 11
  411.25702 5.7 57
  412.26945 1.8 18
  413.28809 0.9 9
  419.28311 1.0 10
  420.29594 0.3 3
  421.30075 2.4 24
  422.30649 0.7 7
  423.28445 2.1 21
  424.29656 0.6 6
  425.28571 2.7 27
  426.27748 0.9 9
  427.26012 1.5 15
  429.26966 15.0 150
  430.2729 4.0 40
  431.28603 0.8 8
  437.29746 8.1 81
  438.30227 2.9 29
  438.94956 0.6 6
  439.31021 54.2 541
  440.31567 15.6 156
  441.3149 3.4 34
  442.32123 0.5 5
  443.28391 2.6 26
  444.29042 0.8 8
  445.26991 0.9 9
  451.30937 1.0 10
  457.2951 0.4 4
  465.25257 3.6 36
  466.26089 0.9 9
  467.25401 1.6 16
  471.26306 0.5 5
  481.26859 0.9 9
  483.2946 1.7 17
  489.28704 0.5 5
  492.26518 0.6 6
  519.31506 1.0 10
  520.92838 1.1 11
  543.2599 1.1 11
  583.31981 2.3 23
  584.3224 0.7 7
  815.58119 0.8 8
  821.59736 0.7 7
  837.56001 36.1 361
  838.5679 19.1 191
  839.5675 6.6 66
  840.5833 1.9 19
  853.57409 0.5 5
  859.55354 2.9 29
  860.55898 1.5 15
  881.55096 2.1 21
  882.56099 1.2 12
//

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