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MassBank Record: BML00021

Bucharaine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00021
RECORD_TITLE: Bucharaine; 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 1.128

CH$NAME: Bucharaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H25NO4
CH$EXACT_MASS: 331.178358
CH$SMILES: C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O
CH$IUPAC: InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
CH$LINK: CAS 21059-47-2
CH$LINK: CHEMSPIDER 4495379
CH$LINK: PUBCHEM CID:5338262
CH$LINK: INCHIKEY PBWIOAMUZKICDN-JLHYYAGUSA-N
CH$LINK: COMPTOX DTXSID50416758

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 POSITIVE
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 8.290
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 162
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-965cfedc41415bc67fd7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  109.0996 20 41
  135.1145 27 56
  153.1236 21 44
  162.0555 482 999
  162.0913 23 48
//

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