ACCESSION: MSBNK-Washington_State_Univ-BML00052
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 1.129

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 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 8.276
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 160
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0901000000-2f52807855e52ee000e8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  111.0406 43 11
  131.0448 45 12
  159.03 230 61
  160.0402 3746 999
  160.0815 143 38
  160.0999 79 21
  160.1589 58 15
  160.2342 45 12
  198.0532 148 39
  213.0734 43 11
  214.0914 43 11
  242.1148 39 10
  294.1045 60 16
  296.9852 42 11
  330.1694 823 219
//