ACCESSION: MSBNK-Nihon_Univ-NU000858
RECORD_TITLE: 3a-Sulfooxy-12a-hydroxy-5b-cholan-24-oyl-taurine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -90 V
DATE: 2018.02.26
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-152-90. 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$NAME: 3a-Sulfooxy-12a-hydroxy-5b-cholan-24-oyl-taurine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₅NO₉S₂
CH$EXACT_MASS: 579.25357
CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
CH$IUPAC: InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
CH$LINK: INCHIKEY UCVGCHGIKFWAGH-VAYUFCLWSA-N
CH$LINK: PUBCHEM CID:21252302

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$SPLASH: splash10-001i-2111910000-4658a2ade3b3f868f94d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.98 8 78
  80.96 22 222
  95.95 3 25
  97.95 2 20
  98.95 16 157
  106.97 30 298
  210.12 2 23
  288.61 31 314
  329.14 12 122
  330.14 3 26
  355.17 4 36
  381.22 6 63
  426.22 14 141
  427.23 4 37
  480.27 100 999
  481.28 34 341
  498.29 28 276
  499.29 8 81
  524.31 2 20
  530.46 3 27
  540.23 4 40
  578.25 12 125
  579.25 5 48
  597.21 10 99
  600.23 8 77
  601.24 3 28
  616.22 4 45
  651.38 3 28
  730.42 2 24
  781.35 3 33
  812.22 7 73
  822.88 2 21
  861.38 4 37
  871.38 4 38
  929.14 3 26
  937.07 4 42
  977.77 4 38
//