ACCESSION: MSBNK-Nihon_Univ-NU000569
RECORD_TITLE: (5a,6b)-6-Hydroxycholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 V
DATE: 2018.02.20
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-94-120. 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$NAME: (5a,6b)-6-Hydroxycholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: O=C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446895
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-YULDWDGFSA-N
CH$LINK: LIPIDBANK BBA0010
CH$LINK: PUBCHEM CID:5283807

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$SPLASH: splash10-004i-0009000100-854cf63604b9efacff4a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  61.99 11 105
  183.01 12 124
  311.17 3 31
  325.19 5 51
  339.20 5 47
  375.28 100 999
  376.29 31 308
  377.30 4 38
  407.32 3 30
  487.32 2 24
  493.18 3 32
  496.14 5 45
  596.56 3 28
  751.60 2 21
  773.55 8 78
  774.57 5 53
  791.62 2 23
  804.45 2 21
  831.51 6 62
  876.78 3 26
  910.57 4 37
  916.55 4 43
  943.90 3 28
//