ACCESSION: MSBNK-LCSB-LU038905
RECORD_TITLE: N2-(4-Nitrophenyl)-L-glutamine; LC-ESI-QFT; MS2; CE: 75; 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 5889
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5886
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4146744.84375
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$SPLASH: splash10-001i-9100000000-f04b27b5d1c85fb5e6b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.99
  53.9974 C2NO+ 1 53.9974 -0.09
  56.0495 C3H6N+ 1 56.0495 0.69
  57.0335 C3H5O+ 1 57.0335 0.4
  65.0386 C5H5+ 1 65.0386 0.44
  68.0495 C4H6N+ 1 68.0495 0.08
  69.0335 C4H5O+ 1 69.0335 -0.1
  75.0229 C6H3+ 1 75.0229 0.15
  84.0444 C4H6NO+ 1 84.0444 0.56
  85.0284 C4H5O2+ 1 85.0284 -0.06
  92.0494 C6H6N+ 1 92.0495 -0.44
  93.0574 C6H7N+ 1 93.0573 1.31
  95.0127 C5H3O2+ 2 95.0128 -0.37
  102.0551 C4H8NO2+ 1 102.055 1.12
  108.0445 C6H6NO+ 1 108.0444 0.7
  109.0528 C6H7NO+ 1 109.0522 5.01
  110.0601 C6H8NO+ 1 110.06 0.98
  119.0366 C7H5NO+ 1 119.0366 0.16
  122.0475 C6H6N2O+ 1 122.0475 0.29
  125.0472 C6H7NO2+ 1 125.0471 0.3
  130.05 C5H8NO3+ 1 130.0499 1.01
  130.0652 C9H8N+ 1 130.0651 0.67
  131.0733 C9H9N+ 1 131.073 2.44
  137.0346 C6H5N2O2+ 1 137.0346 0.4
  139.0504 C6H7N2O2+ 1 139.0502 1.1
  149.0348 C7H5N2O2+ 1 149.0346 1.85
  150.03 C6H4N3O2+ 2 150.0298 1.47
  158.084 C10H10N2+ 1 158.0838 0.96
  159.0681 C10H9NO+ 1 159.0679 1.78
  165.0296 C7H5N2O3+ 1 165.0295 0.66
  190.0738 C10H10N2O2+ 2 190.0737 0.63
  191.058 C10H9NO3+ 1 191.0577 1.4
  205.0613 C10H9N2O3+ 1 205.0608 2.68
  205.0738 C11H11NO3+ 1 205.0733 2.3
  237.0636 C11H11NO5+ 1 237.0632 1.64
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 15718.1 9
  53.9974 2462.1 1
  56.0495 291939.4 185
  57.0335 10051.4 6
  65.0386 6458.9 4
  68.0495 7036.1 4
  69.0335 3942.3 2
  75.0229 2241.2 1
  84.0444 1573776 999
  85.0284 37753.3 23
  92.0494 23720 15
  93.0574 23224.6 14
  95.0127 3291.8 2
  102.0551 7329 4
  108.0445 2884.8 1
  109.0528 2488.5 1
  110.0601 4828.8 3
  119.0366 4421.5 2
  122.0475 178707.6 113
  125.0472 17073.6 10
  130.05 7529.1 4
  130.0652 16527.8 10
  131.0733 2499.7 1
  137.0346 3998.4 2
  139.0504 16732 10
  149.0348 5648.3 3
  150.03 3079.9 1
  158.084 11872.2 7
  159.0681 6320.7 4
  165.0296 9718.4 6
  190.0738 12825.1 8
  191.058 5298 3
  205.0613 2350.8 1
  205.0738 3985.8 2
  237.0636 4591.9 2
//