ACCESSION: MSBNK-Nihon_Univ-NU000645
RECORD_TITLE: 3a,7a,16b-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 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-109-150. 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$NAME: 3a,7a,16b-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,16b-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])CC(C1([H])C(C)CCC(O)=O)O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
CH$LINK: CHEMSPIDER 9048531
CH$LINK: INCHIKEY PFMAXGIVRQIQPX-VSYGMGLYSA-N
CH$LINK: PUBCHEM CID:10873253

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$SPLASH: splash10-0a4i-3129700030-bbb718200485eaba3bff
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  57.25 3 26
  59.22 2 20
  69.22 12 116
  79.12 4 42
  80.11 3 30
  83.20 7 70
  95.18 11 109
  97.19 2 24
  99.21 30 304
  100.20 2 22
  109.17 2 23
  113.09 8 76
  139.18 2 23
  151.18 3 26
  153.19 3 30
  177.18 5 46
  183.06 3 31
  203.17 5 51
  221.22 3 28
  231.20 2 24
  233.21 3 28
  245.21 5 46
  248.98 4 38
  261.24 8 79
  271.22 5 53
  273.24 3 28
  287.22 4 36
  297.22 3 25
  299.23 6 56
  309.24 3 30
  311.25 3 25
  313.26 2 22
  315.28 7 70
  317.27 8 79
  323.26 5 51
  325.26 8 77
  326.26 2 20
  327.24 16 165
  328.26 4 43
  329.26 2 23
  333.29 2 21
  337.23 2 20
  341.26 16 163
  342.26 5 45
  343.27 17 165
  344.28 4 43
  345.29 15 151
  346.29 4 40
  353.26 2 22
  355.23 4 36
  359.27 3 32
  361.28 4 44
  363.30 7 74
  364.30 2 21
  367.27 4 41
  371.27 6 65
  389.27 16 159
  390.27 5 46
  391.25 3 29
  405.27 3 30
  407.28 100 999
  408.28 29 287
  409.28 9 93
  425.25 3 33
  429.26 5 53
  435.27 3 26
  465.26 3 27
  475.25 3 26
  503.25 9 90
  504.25 3 25
  797.52 8 84
  798.52 5 47
  815.52 5 47
  816.51 3 27
  837.51 27 269
  838.52 15 145
  839.54 6 58
  855.53 2 21
  859.50 3 26
//