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MassBank Record: NU000812

3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000812
RECORD_TITLE: 3a-Sulfate-7a,12a-(OH)2-5b-cholanic 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-143-60. 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$NAME: 3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0670-9010300000-c856295f2063067db9bd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.00 38 379
  61.98 14 141
  68.98 100 999
  89.02 3 32
  112.98 10 102
  154.97 2 23
  212.07 6 59
  227.20 5 53
  241.22 3 34
  253.22 3 30
  255.23 7 66
  469.23 7 70
  487.23 44 444
  488.24 13 130
  489.24 4 38
  509.22 13 131
  510.22 4 38
  997.47 2 21
//

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