ACCESSION: MSBNK-Washington_State_Univ-BML01843
RECORD_TITLE: Carbobenzoxy-L-asparagine; 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 0.477

CH$NAME: Carbobenzoxy-L-asparagine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄N₂O₅
CH$EXACT_MASS: 266.090272
CH$SMILES: C1=CC=C(C=C1)COC(=O)N[C@H](CC(=O)N)C(=O)O
CH$IUPAC: InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1
CH$LINK: CAS 2304-96-3
CH$LINK: CHEMSPIDER 1361616
CH$LINK: PUBCHEM CID:1712147
CH$LINK: INCHIKEY FUCKRCGERFLLHP-SECBINFHSA-N
CH$LINK: COMPTOX DTXSID30364824

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 3.510
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 113
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0830
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-6b8bb650c4fe9510f83f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  113.0358 757 999
  113.0726 36 48
  114.0181 99 131
  157.0254 37 49
  158.6541 33 44
  170.1666 81 107
  174.2803 27 36
  206.2071 25 33
  214.3391 26 34
//