ACCESSION: MSBNK-Nihon_Univ-NU000594
RECORD_TITLE: 3a,6a,7b-(OH)3-5a-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-99-120. 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$NAME: 3a,6a,7b-(OH)3-5a-cholanic acid
CH$NAME: 3a,6a,7b-Trihydroxy-5a-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,20+,21-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446947
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-VAWXASQTSA-N
CH$LINK: LIPIDBANK BBA0073
CH$LINK: PUBCHEM CID:5283859

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$SPLASH: splash10-0bta-6103922632-355e9948726f99fb28a0
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  61.99 54 539
  79.96 12 119
  96.96 54 541
  102.58 5 52
  183.01 24 244
  284.75 6 60
  311.17 10 96
  315.51 8 81
  321.25 5 54
  325.19 12 115
  329.28 6 57
  336.17 6 56
  339.22 11 112
  354.27 6 62
  405.17 6 58
  407.27 100 999
  443.26 10 98
  456.67 6 58
  461.41 11 109
  465.25 13 132
  486.90 18 181
  507.59 6 55
  514.36 13 127
  520.97 8 85
  533.65 7 72
  547.19 7 70
  585.49 6 64
  617.02 6 59
  639.54 17 173
  665.79 6 57
  684.09 13 125
  703.04 8 81
  716.42 8 77
  719.15 5 52
  729.59 5 54
  732.58 11 109
  739.62 6 62
  748.87 23 229
  753.06 5 53
  754.39 7 73
  761.37 5 55
  766.65 9 91
  768.56 10 103
  777.18 5 50
  792.05 16 158
  803.74 6 61
  809.11 6 60
  815.58 6 59
  819.38 9 91
  827.70 7 66
  837.59 7 66
  867.60 7 71
  873.63 5 55
  887.59 8 83
  922.50 8 75
  945.20 16 162
  962.49 5 51
  967.42 5 54
  974.20 7 75
  986.12 6 57
//