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MassBank Record: NU000232

3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000232
RECORD_TITLE: 3alpha-Hydroxy-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$NAME: 3alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

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

PK$SPLASH: splash10-07xr-9111000000-7d0f74e5cce013ea31dd
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.03 10575 49
  59.07 157836 728
  60.07 4001 18
  62.04 165025 761
  69.04 216545 999
  70.05 3026 14
  81.00 4596 21
  85.03 89538 413
  87.04 7247 33
  89.06 5236 24
  93.06 3637 17
  111.00 18440 85
  113.01 47193 218
  119.01 8129 38
  121.05 3326 15
  131.01 3058 14
  141.03 2583 12
  143.12 4190 19
  144.97 9439 44
  154.98 4717 22
  157.13 6815 31
  165.05 3098 14
  171.14 7957 37
  178.98 3994 18
  199.17 2841 13
  212.07 10125 47
  227.20 6760 31
  241.21 4647 21
  253.21 3780 17
  255.22 14595 67
  256.23 2636 12
  265.14 4442 20
  281.24 2871 13
  283.25 8410 39
  298.93 41145 190
  300.93 2395 11
  313.23 3322 15
  325.17 3346 15
  336.32 2787 13
  375.28 97144 448
  376.28 28332 131
  377.29 4444 21
  407.31 8310 38
  751.57 8369 39
  752.57 4250 20
  894.92 3735 17
  944.92 6125 28
//

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