ACCESSION: MSBNK-Nihon_Univ-NU000332
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0093
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OFYMMLAUSA-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$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0aor-3110900030-4f0a7b64888622bf9136
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.69 4145 9
  61.68 42400 96
  68.72 212723 479
  69.72 2668 6
  112.85 39601 89
  154.91 3248 7
  157.06 3272 7
  199.15 32479 73
  200.15 4632 10
  212.06 7490 17
  227.19 16419 37
  228.20 2717 6
  233.15 4122 9
  250.14 4040 9
  255.23 12024 27
  265.15 23714 53
  266.15 3764 8
  275.17 6056 14
  283.27 5202 12
  293.18 8581 19
  309.18 13094 30
  311.17 3602 8
  325.19 2678 6
  337.21 3664 8
  353.20 8729 20
  397.23 4431 10
  407.28 443369 999
  407.66 3495 8
  408.28 126537 285
  409.29 20751 47
  439.30 8856 20
  443.25 8651 19
  445.25 3027 7
  485.28 2863 6
  815.57 154766 349
  816.58 80095 180
  817.58 25273 57
  818.59 6548 15
  837.56 5332 12
//