ACCESSION: MSBNK-LCSB-LU038904
RECORD_TITLE: N2-(4-Nitrophenyl)-L-glutamine; LC-ESI-QFT; MS2; CE: 60; 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 5895
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5893
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4408306.375
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-d40034698b388e80f8a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.99
56.0495 C3H6N+ 1 56.0495 0.55
57.0335 C3H5O+ 1 57.0335 0.2
69.0335 C4H5O+ 1 69.0335 -0.43
84.0444 C4H6NO+ 1 84.0444 0.47
85.0284 C4H5O2+ 1 85.0284 0.03
92.0495 C6H6N+ 1 92.0495 0.14
93.0574 C6H7N+ 1 93.0573 1.31
95.0128 C5H3O2+ 2 95.0128 0.43
102.055 C4H8NO2+ 1 102.055 0.38
117.0575 C8H7N+ 1 117.0573 1.45
119.0369 C7H5NO+ 1 119.0366 2.6
122.0475 C6H6N2O+ 1 122.0475 0.29
125.047 C6H7NO2+ 1 125.0471 -0.99
130.0499 C5H8NO3+ 1 130.0499 0.18
130.0652 C9H8N+ 1 130.0651 0.79
131.073 C9H9N+ 1 131.073 0.23
137.0349 C6H5N2O2+ 1 137.0346 2.74
139.0503 C6H7N2O2+ 1 139.0502 0.34
149.035 C7H5N2O2+ 1 149.0346 2.77
158.084 C10H10N2+ 1 158.0838 0.96
159.0681 C10H9NO+ 1 159.0679 1.39
165.0296 C7H5N2O3+ 1 165.0295 0.66
190.0738 C10H10N2O2+ 2 190.0737 0.55
191.0578 C10H9NO3+ 1 191.0577 0.44
204.0769 C10H10N3O2+ 2 204.0768 0.92
205.061 C10H9N2O3+ 1 205.0608 1.04
205.0734 C11H11NO3+ 1 205.0733 0.44
237.0633 C11H11NO5+ 1 237.0632 0.54
251.0666 C11H11N2O5+ 1 251.0662 1.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0022 7781.3 3
56.0495 142092.9 69
57.0335 8638.8 4
69.0335 6058.3 2
84.0444 2030055.4 999
85.0284 65902 32
92.0495 6256.5 3
93.0574 15193.7 7
95.0128 6082.5 2
102.055 25059.8 12
117.0575 2418.3 1
119.0369 2930.3 1
122.0475 211654.6 104
125.047 10027 4
130.0499 46255.8 22
130.0652 7331.4 3
131.073 2392.2 1
137.0349 4504.5 2
139.0503 65901.8 32
149.035 2468.8 1
158.084 6827.9 3
159.0681 8368.2 4
165.0296 31876.4 15
190.0738 8147.6 4
191.0578 5457.8 2
204.0769 8280.7 4
205.061 13666 6
205.0734 11918 5
237.0633 9466.6 4
251.0666 6623.5 3
//
