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MassBank Record: NU000387

2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

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

ACCESSION: NU000387
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0670-7010900010-13df35775fa8a9b4b286
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.04802 3.3058 33
  62.02095 22.4243 224
  65.00058 0.9492 9
  69.02529 100 999
  69.57926 0.7117 7
  85.01084 10.599 106
  93.05101 3.8744 39
  96.97827 0.5065 5
  112.99883 9.4578 94
  119.00105 1.2929 13
  123.01922 1.7274 17
  154.97662 1.2652 13
  205.16206 1.7735 18
  212.07342 22.957 229
  213.07871 3.209 32
  214.07776 1.2295 12
  255.23081 3.4618 35
  283.26512 1.9186 19
  336.32587 1.2915 13
  405.27182 1.2576 13
  407.27933 74.5088 744
  408.279 21.0855 211
  409.29181 3.4734 35
  423.2876 1.3637 14
  429.26187 9.1098 91
  430.26369 2.6641 27
  439.3079 41.5376 415
  440.309 12.0093 120
  441.31124 1.9551 20
  455.31131 1.2372 12
  815.56581 6.5158 65
  816.55904 3.6449 36
  817.58657 1.1573 12
  837.53918 6.5064 65
  838.54568 3.5395 35
  839.56985 1.2224 12
//

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