ACCESSION: MSBNK-LCSB-LU051703
RECORD_TITLE: HC Red 3; 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 517
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1614
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1611
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: HC Red 3
CH$NAME: 2-((4-Amino-2-nitrophenyl)amino)ethanol
CH$NAME: 2-(4-amino-2-nitroanilino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11N3O3
CH$EXACT_MASS: 197.0800
CH$SMILES: NC1=CC(=C(NCCO)C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2
CH$LINK: CAS
2871-01-4
CH$LINK: CHEBI
82473
CH$LINK: KEGG
C19430
CH$LINK: PUBCHEM
CID:3465817
CH$LINK: INCHIKEY
GZGZVOLBULPDFD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2707452
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 3.132 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 198.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2858800.78125
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-1900000000-b94c1dcf22b2acbad404
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.49
55.0543 C4H7+ 1 55.0542 1.07
57.0698 C4H9+ 1 57.0699 -0.6
66.0338 C4H4N+ 1 66.0338 -0.04
69.0697 C5H9+ 1 69.0699 -1.98
71.0855 C5H11+ 1 71.0855 -0.8
79.029 C4H3N2+ 1 79.0291 -0.43
80.0494 C5H6N+ 1 80.0495 -1.16
81.0448 C4H5N2+ 1 81.0447 0.94
82.0523 C4H6N2+ 1 82.0525 -2.56
83.0854 C6H11+ 1 83.0855 -1.36
86.0601 C4H8NO+ 1 86.06 0.17
91.0291 C5H3N2+ 1 91.0291 -0.17
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 0.65
93.0448 C5H5N2+ 1 93.0447 1.1
93.0573 C6H7N+ 1 93.0573 -0.24
94.0526 C5H6N2+ 1 94.0525 0.14
95.0604 C5H7N2+ 1 95.0604 0.07
105.0335 C7H5O+ 2 105.0335 0.15
105.0447 C6H5N2+ 1 105.0447 -0.17
105.0574 C7H7N+ 1 105.0573 0.53
106.0526 C6H6N2+ 1 106.0525 0.37
106.0651 C7H8N+ 1 106.0651 -0.38
107.0604 C6H7N2+ 1 107.0604 0.12
108.0682 C6H8N2+ 1 108.0682 0.01
109.0396 C5H5N2O+ 1 109.0396 -0.71
110.0598 C6H8NO+ 1 110.06 -1.95
117.0449 C7H5N2+ 1 117.0447 1.08
118.0399 C6H4N3+ 2 118.04 -0.55
119.0479 C6H5N3+ 2 119.0478 0.51
120.0446 C7H6NO+ 1 120.0444 1.58
120.0556 C6H6N3+ 2 120.0556 -0.16
120.0681 C7H8N2+ 1 120.0682 -0.43
121.0392 C6H5N2O+ 1 121.0396 -3.67
121.0634 C6H7N3+ 2 121.0634 -0.62
121.0759 C7H9N2+ 1 121.076 -1.15
122.0713 C6H8N3+ 2 122.0713 0.04
123.0552 C6H7N2O+ 1 123.0553 -1
132.0559 C7H6N3+ 1 132.0556 1.72
132.0681 C8H8N2+ 1 132.0682 -0.38
133.0635 C7H7N3+ 1 133.0634 0.12
134.0713 C7H8N3+ 1 134.0713 0.03
134.0838 C8H10N2+ 1 134.0838 -0.45
135.0915 C8H11N2+ 1 135.0917 -1.21
136.0506 C6H6N3O+ 2 136.0505 0.24
137.0474 C7H7NO2+ 1 137.0471 1.95
137.071 C7H9N2O+ 1 137.0709 0.35
138.0662 C6H8N3O+ 2 138.0662 0.06
142.0725 C6H10N2O2+ 1 142.0737 -8.53
145.0634 C8H7N3+ 1 145.0634 0.01
146.0713 C8H8N3+ 1 146.0713 0.13
149.0585 C7H7N3O+ 1 149.0584 1.16
150.0663 C7H8N3O+ 1 150.0662 0.46
153.0533 C6H7N3O2+ 2 153.0533 -0.13
162.0662 C8H8N3O+ 1 162.0662 0.18
163.074 C8H9N3O+ 1 163.074 0.2
164.0819 C8H10N3O+ 1 164.0818 0.5
166.0609 C7H8N3O2+ 1 166.0611 -1.07
167.0577 C8H9NO3+ 1 167.0577 -0.21
180.0769 C8H10N3O2+ 1 180.0768 0.75
181.085 C8H11N3O2+ 1 181.0846 2.11
198.0874 C8H12N3O3+ 1 198.0873 0.46
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
54.0339 3273.6 3
55.0543 2856.2 2
57.0698 7662.7 7
66.0338 2198.6 2
69.0697 2170.6 2
71.0855 4828.4 4
79.029 1804.5 1
80.0494 9364.3 8
81.0448 10851.7 10
82.0523 2228.3 2
83.0854 2706.6 2
86.0601 63797.4 60
91.0291 14588.6 13
91.0543 2879.9 2
92.0495 1958.5 1
93.0448 10642.1 10
93.0573 3970.3 3
94.0526 4139.5 3
95.0604 122101 115
105.0335 7789.1 7
105.0447 8414.8 7
105.0574 2587 2
106.0526 1908.6 1
106.0651 7230 6
107.0604 18833.5 17
108.0682 109676.1 103
109.0396 7933.9 7
110.0598 1841.6 1
117.0449 3563.2 3
118.0399 22738.8 21
119.0479 61421.5 58
120.0446 9816.1 9
120.0556 14509.3 13
120.0681 3687.5 3
121.0392 1880.2 1
121.0634 2677.4 2
121.0759 18315.7 17
122.0713 49712.6 46
123.0552 4342.9 4
132.0559 9185 8
132.0681 9496.4 8
133.0635 1057492.5 999
134.0713 57355.3 54
134.0838 6750.3 6
135.0915 4326.6 4
136.0506 148589.6 140
137.0474 2200.4 2
137.071 30565.9 28
138.0662 3937.9 3
142.0725 2977.1 2
145.0634 28893.1 27
146.0713 6760 6
149.0585 5929 5
150.0663 75430.6 71
153.0533 33851.1 31
162.0662 19736.7 18
163.074 54526.1 51
164.0819 16928.3 15
166.0609 4662.5 4
167.0577 6970.9 6
180.0769 33279.1 31
181.085 3110.8 2
198.0874 84630 79
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