ACCESSION: MSBNK-Nihon_Univ-NU000768
RECORD_TITLE: Tauro 3a-OH-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 V
DATE: 2018.02.20
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-134-90. 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$NAME: Tauro 3a-OH-5b-cholanic acid
CH$NAME: 2-{[(3alpha,5beta)-3-Hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₅S
CH$EXACT_MASS: 483.30184
CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 388820
CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N
CH$LINK: PUBCHEM CID:439763
CH$LINK: COMPTOX DTXSID20965925

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-001i-0000900000-9a8bacbbc5e1916004a7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  61.92 3 31
  466.30 4 44
  482.28 100 999
  483.29 31 307
//