MassBank Record: BML00389

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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)

ACCESSION: BML00389
RECORD_TITLE: Yohimbinic acid; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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
//