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MassBank Record: NU000814

3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -120V

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

ACCESSION: NU000814
RECORD_TITLE: 3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In-source decay -120V
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-143-120. 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$NAME: 3a-Sulfate-7a,12a-(OH)2-5b-cholanic acid
CH$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: C[C@H](CCC(=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$IUPAC: InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0002-9100430000-83a2018e59a792668a98
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.98 6 65
  79.95 5 46
  89.02 2 24
  96.95 100 999
  98.95 6 64
  112.98 7 65
  118.94 3 31
  126.99 4 45
  141.01 3 33
  171.03 2 24
  183.01 2 23
  469.24 6 56
  487.23 37 368
  488.24 11 112
  489.24 3 28
  491.20 4 44
  509.21 29 291
  510.21 7 73
  511.23 2 21
  561.25 3 30
  997.46 3 34
//

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