ACCESSION: MSBNK-Nihon_Univ-NU000630
RECORD_TITLE: 3a,7a,15b-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 V
DATE: 2018.02.24
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-106-150. 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$NAME: 3a,7a,15b-(OH)3-5b-cholanic acid
CH$NAME: (3a,5b,7a,15b)-3,7,15-Trihydroxycholan-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])C(O)CC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-5-20(28)29)17-12-19(27)22-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19-,21+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 9223012
CH$LINK: INCHIKEY KAOKDEFHEADBNL-XCCGACRLSA-N
CH$LINK: PUBCHEM CID:11047845

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4r-2103900050-418092085d54db2722df
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  62.19 3 26
  63.16 8 83
  69.22 7 74
  79.12 18 178
  80.12 4 44
  81.07 3 32
  95.18 4 42
  113.09 11 111
  119.14 4 36
  167.05 3 27
  183.06 9 87
  248.98 16 159
  271.23 3 26
  325.26 4 40
  343.26 3 27
  345.25 3 28
  361.28 4 44
  371.27 7 72
  372.27 2 21
  387.25 4 38
  389.27 30 301
  390.27 9 90
  391.27 2 23
  405.27 10 96
  406.26 3 27
  407.27 100 999
  408.27 29 285
  409.28 7 72
  421.30 2 24
  425.24 2 22
  427.24 6 59
  429.25 7 74
  439.30 6 60
  465.24 4 44
  475.25 2 23
  521.25 2 25
  815.54 3 34
  816.53 2 20
  837.51 54 543
  838.52 29 294
  839.51 10 101
  840.55 4 40
  859.51 5 49
  860.51 3 28
//