ACCESSION: MSBNK-Nihon_Univ-NU000231
RECORD_TITLE: 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allolithocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0005
CH$LINK: INCHIKEY SMEROWZSTRWXGI-NWFSOSCSSA-N
CH$LINK: COMPTOX DTXSID90415285

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08fr-9411000000-bd86e130b2494d1b0754
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.09 2805 7
  58.04 8191 21
  59.07 380705 999
  59.22 1379 4
  60.08 7744 20
  61.08 2807 7
  62.04 118032 310
  69.05 48136 126
  73.08 5388 14
  75.05 115384 303
  76.06 3068 8
  85.03 53572 141
  87.04 9757 26
  89.06 12637 33
  91.07 3687 10
  101.09 3956 10
  111.00 13253 35
  113.01 283919 745
  114.01 5457 14
  115.10 3519 9
  117.04 5799 15
  119.01 5041 13
  121.05 5771 15
  127.02 3108 8
  141.03 6786 18
  143.12 5406 14
  144.98 7609 20
  157.13 7250 19
  162.99 10434 27
  165.05 3244 9
  171.15 7494 20
  178.98 34168 90
  195.00 5298 14
  212.08 7646 20
  225.06 3193 8
  226.98 5300 14
  227.20 5181 14
  228.98 7258 19
  241.22 3541 9
  244.99 2755 7
  248.96 6946 18
  253.21 3016 8
  255.23 11073 29
  265.15 3382 9
  283.26 6616 17
  292.97 3023 8
  298.94 26690 70
  314.95 2748 7
  372.30 3135 8
  375.29 74236 195
  376.29 21476 56
  377.30 3609 9
  407.32 8105 21
  421.30 8277 22
  422.30 3774 10
  435.31 6230 16
  568.96 3329 9
  593.96 2870 8
  751.59 7024 18
  752.60 3917 10
  894.95 3149 8
  944.94 4676 12
//