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MassBank Record: NU000513

3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay

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

ACCESSION: NU000513
RECORD_TITLE: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 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$NAME: 3b,6b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446944
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HJNWHKLXSA-N
CH$LINK: LIPIDBANK BBA0070
CH$LINK: PUBCHEM CID:5283856

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4r-3000900020-fa8666170acc553fe4ed
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  59.21327 7.7 77
  60.24265 13.7 137
  67.43624 53.0 529
  71.54852 1.6 16
  77.64 26.6 266
  79.64265 1.9 19
  83.84082 0.8 8
  87.91902 0.7 7
  96.0072 1.0 10
  112.28038 9.4 94
  124.44974 1.2 12
  126.37587 2.5 25
  152.73913 1.4 14
  154.694 4.3 43
  166.79095 1.9 19
  186.89394 1.7 17
  227.19274 1.0 10
  248.97595 13.8 138
  249.98619 0.7 7
  255.25531 3.0 30
  283.29788 2.1 21
  311.20865 0.7 7
  325.22437 0.9 9
  339.23555 0.9 9
  384.96554 1.3 13
  389.29701 2.0 20
  390.29742 0.7 7
  405.2901 3.3 33
  406.28941 0.7 7
  407.29881 100.0 999
  408.30273 27.8 278
  409.30987 5.3 53
  410.31278 0.7 7
  421.29666 2.5 25
  422.30562 0.7 7
  423.29758 0.9 9
  425.31605 0.7 7
  429.28763 6.3 63
  430.28732 1.7 17
  437.31355 1.2 12
  439.32576 67.2 671
  440.33115 19.3 193
  441.33626 3.0 30
  442.35285 0.5 5
  443.28822 0.6 6
  451.33403 0.7 7
  453.31135 1.1 11
  461.31404 5.4 54
  462.32142 1.8 18
  465.27243 2.5 25
  466.27582 0.7 7
  467.2742 1.1 11
  475.30381 0.9 9
  476.31187 0.6 6
  483.33067 1.3 13
  489.31189 1.8 18
  490.3194 0.6 6
  492.29849 0.7 7
  519.33964 0.7 7
  520.95713 0.8 8
  543.29532 2.5 25
  544.30111 0.8 8
  583.35278 1.9 19
  815.52383 11.0 110
  816.53427 6.1 61
  817.54862 2.1 21
  818.54239 0.6 6
  837.49125 22.7 227
  838.49853 12.3 123
  839.50319 4.2 42
  840.51322 1.3 13
  851.47981 1.0 10
  852.47988 0.6 6
  859.48048 1.4 14
  860.48362 0.7 7
  881.48411 0.5 5
//

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