ACCESSION: MSBNK-Nihon_Univ-NU000647
RECORD_TITLE: 3a,7a,17a-(OH)3-5b-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-110-60. 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$NAME: 3a,7a,17a-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,17a-Trihydroxy-5b-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1(O)C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-14(4-5-20(27)28)24(29)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,21-,22+,23+,24+/m1/s1
CH$LINK: CHEMSPIDER 4447245
CH$LINK: INCHIKEY JSIQROACCRQDKK-GUDITCNYSA-N
CH$LINK: LIPIDBANK BBA0698
CH$LINK: PUBCHEM CID:5284157

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$SPLASH: splash10-03di-9022100000-c6317c16c3840305bda6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  61.98 100 999
  68.98 62 617
  78.90 3 30
  80.90 3 33
  89.02 5 53
  93.03 2 23
  98.94 2 24
  112.98 12 120
  227.20 5 54
  241.22 4 39
  253.22 7 73
  255.24 15 153
  256.24 2 22
  265.15 8 76
  281.24 4 43
  283.26 4 45
  293.19 3 29
  297.16 5 47
  309.17 3 27
  311.16 15 147
  312.17 2 24
  325.19 13 125
  326.20 3 26
  339.20 9 89
  340.20 2 20
  407.29 13 135
  408.29 4 43
  443.25 3 27
  815.60 2 21
//