ACCESSION: MSBNK-LCSB-LU038952
RECORD_TITLE: N2-(4-Nitrophenyl)-L-glutamine; LC-ESI-QFT; MS2; CE: 30; 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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2719
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2717
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.224 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 266.0782
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0782
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2301376.452148
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$SPLASH: splash10-002r-0900000000-c05ab1679754389f8e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0297 C4H4NO- 1 82.0298 -2.25
  107.0377 C6H5NO- 1 107.0377 0.18
  128.0352 C5H6NO3- 1 128.0353 -0.86
  137.0355 C6H5N2O2- 1 137.0357 -0.97
  177.0668 C9H9N2O2- 2 177.067 -0.85
  191.0459 C9H7N2O3- 1 191.0462 -1.51
  204.0779 C10H10N3O2- 2 204.0779 0.2
  222.0881 C10H12N3O3- 1 222.0884 -1.22
  248.0678 C11H10N3O4- 1 248.0677 0.52
  266.0783 C11H12N3O5- 1 266.0782 0.3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  82.0297 6849.9 5
  107.0377 3387.9 2
  128.0352 824103.1 605
  137.0355 1360052.1 999
  177.0668 6359.2 4
  191.0459 2022.7 1
  204.0779 21957.7 16
  222.0881 7673.5 5
  248.0678 12699.2 9
  266.0783 21970 16
//