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MassBank Record: NU000781

Tauro 3a,12a-(OH)2-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V

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

ACCESSION: NU000781
RECORD_TITLE: Tauro 3a,12a-(OH)2-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V
DATE: 2018.02.21
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-137-30. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: Tauro 3a,12a-(OH)2-5b-cholanic acid
CH$NAME: 2-{[(3alpha,5beta,12alpha)-3,12-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C26H45NO6S
CH$EXACT_MASS: 499.29676
CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 2015539
CH$LINK: INCHIKEY AWDRATDZQPNJFN-VAYUFCLWSA-N
CH$LINK: PUBCHEM CID:2733768
CH$LINK: COMPTOX DTXSID00873418

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-1001900011-5c164d244e92d74ef7c9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  61.95 8 85
  73.75 2 23
  89.00 8 79
  90.97 4 38
  113.97 4 39
  123.99 6 63
  212.07 6 63
  226.97 3 33
  248.97 2 24
  275.10 3 26
  309.17 2 22
  311.15 4 39
  317.94 2 23
  344.98 4 37
  358.30 3 25
  389.27 3 26
  394.99 8 75
  429.35 3 28
  437.53 5 45
  451.37 2 25
  498.29 100 999
  499.29 31 307
  540.40 2 21
  566.28 2 24
  579.66 2 22
  658.13 2 22
  678.43 10 103
  736.23 5 55
  759.84 3 30
  765.10 2 22
  833.40 3 27
  842.46 2 25
  845.18 3 33
  859.24 2 21
  879.13 3 31
  887.55 2 24
  898.30 2 22
  910.46 3 28
  918.60 4 39
  938.80 7 72
  963.74 2 21
  979.92 2 20
//

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