ACCESSION: MSBNK-Nihon_Univ-NU000203
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.01.28)
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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Lagocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: [C@@]([C@]1(C)4)([H])(C[C@H](O)CC4)C[C@H]([C@@]([C@]2([H])3)([C@]1([H])C[C@H]([C@]2(C)[C@H](CC3)[C@@]([H])(C)CCC(O)=O)O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: KEGG C04661
CH$LINK: LIPIDBANK BBA0085
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-IDIMTOGTSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0900-9210300000-e17b88fcfe27ce274ce5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.88 2338 16
  58.91 2453 17
  59.94 12019 81
  60.96 148503 999
  68.06 84890 571
  72.13 2045 14
  76.14 22125 149
  78.16 7176 48
  79.17 11056 74
  88.34 2198 15
  92.29 4255 29
  92.39 3815 26
  94.30 2729 18
  95.34 4052 27
  96.36 48238 325
  98.38 3281 22
  108.50 24468 165
  110.52 10948 74
  112.53 20037 135
  122.63 3018 20
  123.53 5346 36
  125.54 4160 28
  132.55 4775 32
  134.56 5456 37
  136.57 1763 12
  140.75 4515 30
  154.77 9990 67
  168.82 6504 44
  170.82 3134 21
  174.84 3580 24
  186.90 3676 25
  212.03 3492 23
  227.18 3858 26
  241.21 3085 21
  248.96 9258 62
  253.22 4142 28
  255.24 14015 94
  256.24 2407 16
  268.97 3077 21
  281.26 3836 26
  283.28 9953 67
  407.29 104374 702
  408.29 29213 197
  409.29 4611 31
  429.27 5423 36
  439.31 3423 23
  465.24 4514 30
//