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MassBank Record: NU000525

3a,6a,12a-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: NU000525
RECORD_TITLE: 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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$NAME: 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 164273
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-XUPDPMAXSA-N
CH$LINK: LIPIDBANK BBA0080
CH$LINK: PUBCHEM CID:189059

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$SPLASH: splash10-004i-9212610110-2b2e3ad02b8f01e4c471
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  61.24546 47.7 477
  61.77852 0.8 8
  67.43807 13.4 134
  77.64046 100.0 999
  78.19406 0.8 8
  79.40876 0.4 4
  79.64286 8.9 89
  91.8989 1.1 11
  122.51039 0.8 8
  126.37566 15.7 157
  150.66352 0.4 4
  152.74039 3.5 35
  166.79047 15.3 153
  194.92531 1.4 14
  198.9502 2.7 27
  204.91912 2.4 24
  207.12801 1.7 17
  210.94921 2.5 25
  223.19126 0.9 9
  224.99051 0.6 6
  235.0656 1.0 10
  249.98715 7.1 71
  250.99262 3.0 30
  262.90657 0.5 5
  271.17407 3.1 31
  289.04889 1.4 14
  303.00978 1.7 17
  313.24807 1.8 18
  325.28485 2.0 20
  327.2927 1.9 19
  345.31115 11.1 111
  346.31662 2.9 29
  353.27895 1.7 17
  360.31276 0.9 9
  361.30557 0.8 8
  384.96363 11.6 116
  385.97046 0.8 8
  387.26976 0.5 5
  389.2971 1.8 18
  393.27376 1.6 16
  400.98141 0.9 9
  407.30305 22.3 223
  408.30855 6.8 68
  409.26728 14.0 140
  410.26572 3.6 36
  411.2794 3.0 30
  413.35265 0.8 8
  421.23315 0.8 8
  425.26532 2.3 23
  427.26807 16.5 165
  428.28119 4.8 48
  429.29092 19.3 193
  430.28928 4.3 43
  431.2892 2.0 20
  438.97113 4.3 43
  443.28886 0.7 7
  447.26631 1.0 10
  449.29312 1.0 10
  451.26805 3.0 30
  453.31166 1.1 11
  461.31333 2.3 23
  462.33452 0.9 9
  463.28281 2.1 21
  465.28452 3.9 39
  471.28282 2.0 20
  479.27657 0.8 8
  483.30729 3.6 36
  493.28605 2.1 21
  494.27094 1.3 13
  505.28859 2.7 27
  506.29794 0.8 8
  507.28606 0.8 8
  513.29726 0.5 5
  519.34047 1.1 11
  520.95005 9.9 99
  521.95252 0.4 4
  530.388 0.5 5
  538.32417 0.7 7
  573.28586 1.0 10
  574.96641 1.7 17
  581.29566 1.0 10
  587.30045 1.1 11
  591.32916 1.1 11
  600.3567 0.4 4
  605.35146 1.1 11
  618.95348 1.3 13
  660.32012 0.4 4
  691.33786 0.4 4
  767.23463 0.5 5
  791.00166 0.5 5
  797.52958 12.4 124
  798.53153 6.6 66
  799.53672 2.3 23
  821.18246 0.7 7
  837.50547 8.3 83
  838.51471 4.8 48
  839.5011 2.6 26
  841.46796 1.0 10
  859.47839 4.5 45
  860.47074 2.4 24
  861.46134 1.3 13
  869.14679 0.3 3
  871.1612 0.8 8
  879.4751 0.9 9
  881.4444 3.7 37
  882.45197 1.8 18
  903.41821 2.0 20
  904.42531 1.1 11
  925.43613 1.4 14
  939.4399 0.9 9
  973.50732 1.0 10
  984.42688 0.7 7
  999.39281 0.7 7
//

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