ACCESSION: MSBNK-LCSB-LU038902
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 5926
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5924
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.272 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 3968753.0625
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$SPLASH: splash10-001i-8920000000-81a955306d7e666fb0af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.37
  72.0807 C4H10N+ 1 72.0808 -0.99
  84.0445 C4H6NO+ 1 84.0444 0.74
  85.0284 C4H5O2+ 1 85.0284 0.3
  102.055 C4H8NO2+ 1 102.055 0.82
  122.0476 C6H6N2O+ 1 122.0475 0.91
  130.05 C5H8NO3+ 1 130.0499 0.77
  139.0503 C6H7N2O2+ 1 139.0502 0.66
  148.061 C5H10NO4+ 2 148.0604 3.49
  165.0296 C7H5N2O3+ 1 165.0295 0.66
  204.077 C10H10N3O2+ 2 204.0768 1.22
  205.0613 C10H9N2O3+ 1 205.0608 2.38
  205.0707 C11H11NO3+ 2 205.0733 -12.88
  222.0874 C10H12N3O3+ 1 222.0873 0.42
  223.072 C10H11N2O4+ 1 223.0713 3.2
  250.0824 C11H12N3O4+ 1 250.0822 0.62
  251.0664 C11H11N2O5+ 1 251.0662 0.61
  268.093 C11H14N3O5+ 1 268.0928 0.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0496 10318.4 7
  72.0807 2383.9 1
  84.0445 1293879.1 999
  85.0284 10870 8
  102.055 48433 37
  122.0476 38998.5 30
  130.05 974483.9 752
  139.0503 380968 294
  148.061 2825.3 2
  165.0296 2805.5 2
  204.077 5734.2 4
  205.0613 11029.1 8
  205.0707 2461 1
  222.0874 73717.1 56
  223.072 3212.8 2
  250.0824 3605.8 2
  251.0664 308268.4 238
  268.093 22486.9 17
//