ACCESSION: MSBNK-LCSB-LU038901
RECORD_TITLE: N2-(4-Nitrophenyl)-L-glutamine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 389
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5926
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5925
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N2-(4-Nitrophenyl)-L-glutamine
CH$NAME: (2S)-5-amino-2-(4-nitroanilino)-5-oxopentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O₅
CH$EXACT_MASS: 267.0855
CH$SMILES: NC(=O)CC[C@H](NC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O
CH$IUPAC: InChI=1S/C11H13N3O5/c12-10(15)6-5-9(11(16)17)13-7-1-3-8(4-2-7)14(18)19/h1-4,9,13H,5-6H2,(H2,12,15)(H,16,17)/t9-/m0/s1
CH$LINK: PUBCHEM CID:21115778
CH$LINK: INCHIKEY IMTMBDXEKMXETQ-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 19971500

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.256 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 268.0928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7709926.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-001i-1920000000-b4da60ab734e1ffcc970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0444 C4H6NO+ 1 84.0444 -0.11
  102.0549 C4H8NO2+ 1 102.055 -0.16
  122.0475 C6H6N2O+ 1 122.0475 0.58
  130.0499 C5H8NO3+ 1 130.0499 0.22
  139.0502 C6H7N2O2+ 1 139.0502 -0.1
  222.0873 C10H12N3O3+ 1 222.0873 -0.06
  250.0821 C11H12N3O4+ 1 250.0822 -0.34
  251.0662 C11H11N2O5+ 1 251.0662 -0.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.0444 310988.3 246
  102.0549 24555.3 19
  122.0475 7086.9 5
  130.0499 1259775.6 999
  139.0502 344197.4 272
  222.0873 127313.3 100
  250.0821 3414.3 2
  251.0662 285897.9 226
//