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MassBank Record: NU000388

2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000388
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-1000900000-c25ec97b73f15c8e95ea
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  61.00958 1.5926 16
  62.02095 18.3978 184
  63.9933 2.9217 29
  65.00058 3.6829 37
  69.02529 8.511 85
  80.93899 0.4833 5
  85.04886 2.3491 23
  93.05101 2.7144 27
  96.97827 0.5996 6
  99.02514 0.5 5
  129.02446 0.9652 10
  141.00961 2.6957 27
  205.16206 1.6037 16
  212.07342 5.3619 54
  213.07871 0.7525 8
  255.23081 2.4118 24
  283.26512 1.7461 17
  336.32587 1.0576 11
  405.27182 1.7653 18
  407.27933 100 999
  408.279 29.0906 291
  409.29181 4.5161 45
  410.29394 0.42 4
  423.27547 2.0152 20
  425.27842 0.6875 7
  429.26187 12.3937 124
  430.26369 3.6394 36
  439.3079 47.4978 475
  440.309 13.6327 136
  441.31124 2.5629 26
  455.31131 1.4392 14
  483.26738 1.697 17
  537.28407 0.9394 9
  815.56581 4.4883 45
  816.55904 2.4756 25
  837.53918 8.7265 87
  838.54568 4.8013 48
  839.55278 1.6536 17
  859.54515 1.0427 10
//

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