ACCESSION: NU000811
RECORD_TITLE: 3a-Sulfate-7a,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-143-30. 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$NAME: 3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid
CH$NAME: 3alpha-Sulfooxy-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₈S
CH$EXACT_MASS: 488.24439
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 409164
CH$LINK: INCHIKEY AUVYDCOKXDDYKR-OELDTZBJSA-N
CH$LINK: PUBCHEM CID:465402

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$SPLASH: splash10-08fr-9800100000-a265470b1472739b59c3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.00 60 596
  61.98 6 58
  68.98 39 387
  89.01 7 74
  112.98 100 999
  113.98 2 22
  212.07 2 24
  227.20 3 25
  248.96 4 44
  255.24 2 21
  469.24 2 23
  487.23 17 166
  488.25 5 48
  509.23 3 29
//