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MassBank Record: NU000389

2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: NU000389
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: LMST04010059
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$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[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-20(27)18(25)10-14(24)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18+,19-,20+,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446935
CH$LINK: INCHIKEY NVTDAUYTNRUBQY-QCICEKRZSA-N
CH$LINK: LIPIDBANK BBA0059
CH$LINK: PUBCHEM CID:5283847
CH$LINK: COMPTOX DTXSID90928188

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$SPLASH: splash10-0a4i-1000900010-21981701619c382f2f8d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  62.02095 10.703 107
  63.9933 5.2736 53
  65.00058 2.1301 21
  69.02529 1.1274 11
  78.94322 1.1175 11
  79.98275 1.2709 13
  80.93899 0.8812 9
  85.04886 2.0288 20
  93.05101 0.9021 9
  96.97827 0.7514 8
  112.99883 1.9478 19
  129.02446 1.5355 15
  173.01271 1.1239 11
  325.19009 0.6507 7
  371.26666 3.0381 30
  372.26661 0.9586 10
  387.25337 2.2549 23
  389.27394 6.907 69
  390.27456 1.8827 19
  391.27646 1.5974 16
  393.23737 3.0984 31
  405.27182 2.6079 26
  407.27933 100 999
  408.279 29.2091 292
  409.27989 7.9182 79
  410.29394 0.9883 10
  411.26144 2.8712 29
  412.25401 0.9653 10
  421.28935 1.7541 18
  423.2876 1.8216 18
  425.26627 3.5706 36
  426.27559 1.0396 10
  427.24955 0.7255 7
  429.26187 8.426 84
  430.26369 2.5473 25
  437.28447 1.1392 11
  439.3079 42.8605 428
  440.309 12.3892 124
  441.32362 2.5135 25
  443.28192 2.5575 26
  455.31131 1.1181 11
  483.28033 1.4358 14
  485.27756 0.9834 10
  537.28407 0.8554 9
  837.55623 13.1945 132
  838.54568 7.5095 75
  839.55278 2.5327 25
  859.52787 1.6788 17
  860.53019 0.9021 9
  881.52116 0.9393 9
//

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