ACCESSION: MSBNK-Nihon_Univ-NU000839
RECORD_TITLE: N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -120 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-148-120. 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$NAME: N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₆H₄₃NO₉S
CH$EXACT_MASS: 545.26585
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: INCHIKEY ZXUWKFXQTSOVDY-FRVQLJSFSA-N
CH$LINK: PUBCHEM CID:101602537

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-01ot-9000530000-2d12bf55019294f0dbe3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.97 3 31
  74.01 23 226
  79.94 8 76
  96.95 100 999
  98.94 6 57
  183.01 2 23
  402.30 3 34
  446.30 4 37
  464.30 62 618
  465.30 19 195
  466.31 4 39
  521.33 6 58
  544.25 17 167
  545.27 5 53
  546.28 2 21
  566.23 17 174
  567.24 6 59
//