ACCESSION: MSBNK-Nihon_Univ-NU000614
RECORD_TITLE: 3a,7a,14a-(OH)3-5b-cholanic 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-103-120. 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$NAME: 3a,7a,14a-(OH)3-5b-cholanic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4i-2001900000-00579ebd7b6b099e764f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.07 5 51
  69.97 3 28
  79.79 21 208
  80.78 2 22
  81.72 8 84
  95.69 2 21
  97.58 2 24
  113.46 5 48
  153.36 7 74
  183.14 4 43
  248.99 7 72
  325.21 2 20
  345.30 2 20
  389.28 23 234
  390.28 7 69
  391.29 2 24
  407.29 100 999
  408.30 29 291
  409.30 6 59
  411.27 3 33
  421.31 3 27
  429.28 17 166
  430.28 5 48
  837.54 4 36
  838.55 2 21
  859.53 2 23
//