MassBank Record: NU000231



 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000231
RECORD_TITLE: 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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 -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 //