ACCESSION: MSBNK-Nihon_Univ-NU000799
RECORD_TITLE: 3a-Sulfooxy-7a-OH-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 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-140-120. 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$NAME: 3a-Sulfooxy-7a-OH-5b-cholanic acid
CH$NAME: (3a,5b,7a)-7-Hydroxy-3-(sulfooxy)cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₇S
CH$EXACT_MASS: 472.24948
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 13628372
CH$LINK: INCHIKEY WHMOBEGYTDWMIG-BSWAIDMHSA-N
CH$LINK: PUBCHEM CID:21252312
CH$LINK: COMPTOX DTXSID40611654

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$SPLASH: splash10-006t-9000800001-282d064647ebac1b5224
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  96.92 100 999
  98.92 6 58
  471.23 69 691
  472.24 20 202
  473.24 7 67
  965.47 10 100
  966.48 6 57
  967.49 3 31
//