MassBank Record: NU000233



 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000233
RECORD_TITLE: 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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 -90 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 375.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01t9-9038000000-63dab64ac1cc2d122cd6 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 58.03 11927 70 59.07 9762 57 61.04 2724 16 62.04 150691 882 69.04 36265 212 80.00 14018 82 81.00 5538 32 85.03 19302 113 87.04 3069 18 93.06 3173 19 95.98 4025 24 96.99 4171 24 98.98 2499 15 111.00 7042 41 113.01 4629 27 144.97 8914 52 149.02 3020 18 212.07 3577 21 227.20 5012 29 233.15 2494 15 241.21 3847 23 253.21 3244 19 255.22 15417 90 256.23 2727 16 265.14 4222 25 269.24 2881 17 281.24 3478 20 283.25 10893 64 293.17 2543 15 298.93 36625 214 311.16 3573 21 325.17 4082 24 336.32 2462 14 339.19 2921 17 375.28 170704 999 376.28 48609 284 377.29 7681 45 407.30 13074 77 408.31 3687 22 457.28 2646 15 751.57 4526 26 830.93 6380 37 880.91 8999 53 //