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MassBank Record: BML00383

Yohimbinic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00383
RECORD_TITLE: Yohimbinic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, 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
CH$LINK: COMPTOX DTXSID00859454

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 339
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0039000000-a94fd08976f6ba18e73e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  136.3859 61 16
  155.0743 59 15
  267.143 28 7
  277.1695 826 211
  277.2205 47 12
  277.241 21 5
  277.9632 21 5
  293.1645 159 41
  293.1879 23 6
  293.8227 42 11
  295.1789 366 93
  295.241 28 7
  321.1561 322 82
  321.1789 33 8
  339.1704 3917 999
//

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