ACCESSION: MSBNK-Nihon_Univ-NU000262
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.20)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allochenodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: KEGG C17664
CH$LINK: LIPIDBANK BBA0036
CH$LINK: INCHIKEY RUDATBOHQWOJDD-IKAPKQLESA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-9176301200-649cdc04eb46c259909f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.10 1853 12
  59.14 85042 533
  60.14 1935 12
  62.11 55936 351
  69.10 105773 663
  85.07 33024 207
  89.10 4684 29
  111.03 12529 79
  113.04 14143 89
  157.14 3910 25
  171.15 2878 18
  212.08 5996 38
  227.20 4519 28
  241.22 3156 20
  255.23 14384 90
  256.23 2720 17
  269.15 159310 999
  270.16 34536 217
  271.16 4935 31
  283.26 7651 48
  301.18 10351 65
  391.29 156166 979
  392.29 44511 279
  393.29 7830 49
  423.31 65463 411
  424.32 19193 120
  425.32 3679 23
  445.29 5023 31
  473.29 4574 29
  539.32 10597 66
  540.32 4458 28
  661.45 33849 212
  662.45 15755 99
  663.45 4085 26
  783.57 45018 282
  784.58 24252 152
  785.58 7412 46
  805.56 12721 80
  806.56 6903 43
//