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MassBank Record: NU000495

3a,6b,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: NU000495
RECORD_TITLE: 3a,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-052r-4103900050-caae52cd8e42a4de31c8
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  62.97773 47.2 472
  78.96708 90.6 905
  79.50385 0.9 9
  80.92529 10.0 100
  85.03402 5.3 53
  89.02969 4.1 41
  126.90802 11.9 119
  129.01764 4.3 43
  153.03263 6.6 66
  154.97422 11.1 111
  166.9956 14.1 141
  183.01521 2.0 20
  249.96856 5.4 54
  250.97159 1.6 16
  255.23435 0.9 9
  265.04136 1.6 16
  281.24797 0.8 8
  289.18792 1.4 14
  302.97242 1.2 12
  315.23154 1.3 13
  325.22967 1.6 16
  347.23831 2.0 20
  357.25014 7.7 77
  359.26081 2.2 22
  369.24579 6.4 64
  372.26907 7.4 74
  373.2714 2.3 23
  375.26179 8.4 84
  377.25694 4.1 41
  378.25879 1.0 10
  379.23832 3.0 30
  381.25643 2.9 29
  384.9446 11.8 118
  385.94949 1.3 13
  387.26093 22.6 226
  388.26318 5.9 59
  389.27523 10.6 106
  390.27687 3.0 30
  391.24811 3.5 35
  392.26293 1.2 12
  393.25596 2.1 21
  397.24453 3.5 35
  403.28409 2.1 21
  405.26997 38.2 382
  406.27154 10.6 106
  407.28319 79.3 792
  408.28634 23.7 237
  409.27788 10.0 100
  410.25814 2.2 22
  411.25919 11.9 119
  412.26815 3.6 36
  413.28007 3.6 36
  421.29549 3.4 34
  423.2811 2.0 20
  425.2783 5.0 50
  426.26902 2.1 21
  427.25885 3.3 33
  430.27126 11.5 115
  431.28593 2.4 24
  432.29595 0.4 4
  437.29733 7.8 78
  438.30401 3.0 30
  439.31164 44.4 444
  440.31971 13.0 130
  441.30689 2.8 28
  443.28026 5.3 53
  445.26701 3.0 30
  446.27696 1.1 11
  461.28888 1.3 13
  465.25415 7.6 76
  466.25755 2.2 22
  468.24579 1.2 12
  481.26589 3.1 31
  519.30928 2.2 22
  520.92729 7.3 73
  521.92521 0.9 9
  543.26852 3.0 30
  560.97646 1.0 10
  821.58708 2.2 22
  837.55885 100.0 999
  838.56657 53.6 535
  839.56468 18.1 181
  840.57989 5.0 50
  843.57464 0.8 8
  844.57371 0.6 6
  859.54889 7.8 78
  860.55826 3.8 38
  861.55196 1.3 13
  881.54906 6.4 64
  882.55698 5.0 50
//

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