ACCESSION: MSBNK-LCSB-LU038903
RECORD_TITLE: N2-(4-Nitrophenyl)-L-glutamine; LC-ESI-QFT; MS2; CE: 45; 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 5903
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5901
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3956245.25
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-9200000000-15eb5cedf025756e3bd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.64
56.0495 C3H6N+ 1 56.0495 0.69
57.0336 C3H5O+ 1 57.0335 1.33
69.0336 C4H5O+ 1 69.0335 1.56
84.0445 C4H6NO+ 1 84.0444 0.74
85.0284 C4H5O2+ 1 85.0284 0.47
93.0572 C6H7N+ 1 93.0573 -0.66
95.0127 C5H3O2+ 2 95.0128 -0.85
102.055 C4H8NO2+ 1 102.055 0.75
122.0475 C6H6N2O+ 1 122.0475 0.66
125.0472 C6H7NO2+ 1 125.0471 0.6
130.05 C5H8NO3+ 1 130.0499 0.77
139.0503 C6H7N2O2+ 1 139.0502 0.77
158.084 C10H10N2+ 1 158.0838 0.96
159.0676 C10H9NO+ 2 159.0679 -1.87
165.0296 C7H5N2O3+ 1 165.0295 1.03
204.0768 C10H10N3O2+ 2 204.0768 0.32
205.0611 C10H9N2O3+ 1 205.0608 1.79
205.0735 C11H11NO3+ 1 205.0733 0.73
222.0877 C10H12N3O3+ 1 222.0873 1.59
223.0712 C10H11N2O4+ 1 223.0713 -0.76
237.0636 C11H11NO5+ 1 237.0632 1.9
251.0665 C11H11N2O5+ 1 251.0662 0.91
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0023 4717.1 2
56.0495 54239.6 25
57.0336 2549.2 1
69.0336 3087.2 1
84.0445 2132112.2 999
85.0284 75575 35
93.0572 4106.3 1
95.0127 2264.3 1
102.055 51749.8 24
122.0475 150167 70
125.0472 3879.9 1
130.05 251419.2 117
139.0503 193629.2 90
158.084 2419.7 1
159.0676 2982.4 1
165.0296 27868.1 13
204.0768 19098.8 8
205.0611 29024.1 13
205.0735 7581.4 3
222.0877 4565.1 2
223.0712 3121.5 1
237.0636 6173.1 2
251.0665 92556.8 43
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