ACCESSION: MSBNK-Nihon_Univ-NU000777
RECORD_TITLE: 2-{[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 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-136-60. 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$NAME: 2-{[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CH$NAME: Tauro 3a,7b-(OH)2-5b-cholanic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₆S
CH$EXACT_MASS: 499.29676
CH$SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4C[C@@H]3O
CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
CH$LINK: CHEMSPIDER 8024531
CH$LINK: INCHIKEY BHTRKEVKTKCXOH-LBSADWJPSA-N
CH$LINK: PUBCHEM CID:9848818

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-1100900000-0309cfd1cae81c5046d5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.96 16 161
  74.97 4 35
  89.00 5 49
  90.97 3 30
  117.02 3 30
  123.99 5 51
  153.02 14 144
  159.96 3 30
  189.14 3 30
  212.08 3 29
  227.20 2 25
  238.08 2 24
  258.08 3 29
  301.24 2 23
  320.48 3 28
  331.05 4 39
  345.13 4 36
  413.04 2 22
  498.29 100 999
  499.29 31 309
  524.73 2 22
  543.93 4 41
  566.28 2 21
  583.30 3 30
  610.40 2 20
  663.76 4 41
  675.94 4 39
  726.53 4 39
  752.50 3 29
  767.13 2 24
  799.59 2 22
  822.90 3 27
  830.88 2 25
  852.95 7 70
  909.88 3 32
  957.49 4 37
  968.57 3 32
  981.40 4 36
//