ACCESSION: MSBNK-Nihon_Univ-NU000612
RECORD_TITLE: 3a,7a,14a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 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-103-60. 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$NAME: 3a,7a,14a-(OH)3-5b-cholanic acid
CH$NAME: 3alpha,7alpha,14alpha-Trihydroxy-5beta-cholane-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)(O)CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-14(4-5-20(27)28)17-8-11-24(29)21-18(7-10-23(17,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19-,21+,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 10363042
CH$LINK: INCHIKEY OGSDYCPNYNWUNN-XJKBFLKTSA-N
CH$LINK: PUBCHEM CID:12112087

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$SPLASH: splash10-066r-9000300000-252f12032791a66e4aa0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.07 10 97
  69.96 100 999
  79.78 7 69
  81.71 4 37
  113.45 11 108
  155.18 2 24
  212.12 3 27
  389.23 8 77
  390.24 2 23
  407.25 41 413
  408.25 12 117
  797.44 2 21
  815.46 6 58
  816.45 3 33
//