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) \n

ACCESSION: NU000232
RECORD_TITLE: 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (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$LINK: INCHIKEY SMEROWZSTRWXGI-NWFSOSCSSA-N
AC$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 //