ACCESSION: MSBNK-Nihon_Univ-NU000640
RECORD_TITLE: 3a,7a,16a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150V
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-108-150. 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$NAME: 3a,7a,16a-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,16a-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 4446974
CH$LINK: INCHIKEY PFMAXGIVRQIQPX-JSFQCDATSA-N
CH$LINK: LIPIDBANK BBA0107
CH$LINK: PUBCHEM CID:5283886

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$SPLASH: splash10-0a4i-6527900030-c8d520b8119727271700
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  57.25 3 25
  59.22 4 37
  62.19 6 62
  63.16 5 49
  69.22 14 137
  79.12 9 88
  80.11 20 199
  81.07 5 45
  83.20 5 45
  89.16 3 26
  95.18 9 92
  96.08 3 31
  97.09 15 150
  99.21 18 184
  109.17 3 30
  113.09 20 203
  119.15 12 116
  127.09 3 34
  135.19 4 38
  139.18 2 22
  153.19 12 117
  157.08 2 23
  171.08 2 24
  177.18 4 44
  183.06 27 272
  184.06 4 36
  185.05 2 23
  197.07 2 24
  221.23 2 23
  231.20 6 61
  233.21 3 31
  245.21 3 27
  248.98 4 44
  261.24 5 54
  271.22 16 163
  272.23 3 34
  273.24 3 32
  289.23 4 36
  297.22 3 30
  299.24 4 44
  309.24 3 28
  311.24 4 39
  313.26 3 30
  315.28 5 52
  316.27 2 24
  317.27 4 40
  323.25 3 28
  325.26 19 191
  326.26 5 52
  327.27 8 83
  329.26 3 27
  331.27 3 26
  339.21 3 31
  341.26 6 56
  343.27 12 119
  344.28 3 32
  345.3 10 101
  346.29 2 25
  353.25 3 29
  355.23 3 29
  359.30 3 26
  361.28 4 35
  363.30 3 27
  367.27 7 66
  368.28 2 22
  371.27 3 26
  389.27 14 137
  390.27 4 42
  391.23 4 39
  405.27 3 28
  407.28 100 999
  408.29 30 297
  409.28 9 86
  411.26 3 29
  421.28 4 37
  425.25 3 33
  429.26 6 63
  435.26 2 24
  449.29 3 28
  465.26 5 49
  475.25 2 25
  489.28 2 20
  503.27 2 21
  797.52 5 47
  798.52 3 26
  815.53 8 79
  816.53 5 45
  817.55 3 27
  837.51 24 238
  838.52 14 136
  839.52 6 59
  840.53 2 21
  859.50 4 44
  860.50 2 25
//