MassBank Record: NU000236



 3beta-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: NU000236
RECORD_TITLE: 3beta-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$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0006 CH$LINK: INCHIKEY SMEROWZSTRWXGI-XBESLWPFSA-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: splash10-0bt9-9300000000-5f39398dbfb75b81dbf2 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 51.09 4679 9 59.08 497017 999 59.22 2310 5 60.08 13316 27 61.08 4248 9 62.05 66970 135 69.05 52824 106 73.08 4070 8 75.06 165469 333 76.06 4559 9 85.03 40048 80 89.06 24525 49 91.07 2520 5 93.07 2912 6 101.03 3537 7 111.00 2747 6 113.01 286962 577 114.01 5824 12 117.04 4407 9 119.01 4193 8 121.05 7977 16 123.03 3078 6 141.03 13057 26 143.12 2952 6 145.00 2772 6 157.02 2227 4 157.13 5643 11 162.99 7877 16 171.15 2763 6 178.98 21171 43 183.03 4235 9 195.00 7530 15 212.08 17874 36 213.08 2385 5 226.98 3348 7 227.20 3539 7 228.97 5703 11 244.99 3095 6 248.96 3916 8 253.21 2512 5 255.23 9780 20 283.26 5653 11 375.29 51858 104 376.29 15025 30 407.32 5130 10 421.17 3854 8 445.19 4423 9 751.60 3149 6 //