MassBank Record: BML00389



 Yohimbinic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00389
RECORD_TITLE: Yohimbinic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.437

CH$NAME: Yohimbinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H24N2O3 CH$EXACT_MASS: 340.178693 CH$SMILES: C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)O)O CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) CH$LINK: CAS 207801-27-2 CH$LINK: CHEMSPIDER 547862 CH$LINK: PUBCHEM CID:630921 CH$LINK: INCHIKEY AADVZSXPNRLYLV-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.216 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 277 MS$FOCUSED_ION: PRECURSOR_M/Z 339.1714 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004l-0690000000-0f22458820c1e62789b5 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.0675 25 39 116.0549 48 74 142.066 159 246 144.0745 68 105 144.0824 21 33 155.0768 130 201 156.0742 66 102 156.0842 105 163 166.0556 27 42 168.9398 35 54 169.0764 290 449 178.0846 39 60 182.089 43 67 182.0988 31 48 183.0973 83 129 184.1117 23 36 207.0848 22 34 211.1232 109 169 223.1203 73 113 237.1412 20 31 239.153 38 59 264.6776 30 46 265.1794 20 31 267.1583 56 87 275.1511 111 172 277.1715 645 999 277.2179 50 77 291.1572 45 70 293.167 248 384 295.1797 290 449 305.0838 26 40 321.1684 49 76 339.1544 23 36 //