ACCESSION: MSBNK-LCSB-LU051705
RECORD_TITLE: HC Red 3; 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 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 1605
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1604
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 2565802.8125
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-2900000000-96afdb83a13443cc29c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -0.98
53.0023 C3HO+ 1 53.0022 1.24
53.0386 C4H5+ 1 53.0386 0.87
54.0339 C3H4N+ 1 54.0338 1.26
55.018 C3H3O+ 1 55.0178 2.12
55.0543 C4H7+ 1 55.0542 0.65
57.0699 C4H9+ 1 57.0699 0.27
63.023 C5H3+ 1 63.0229 0.84
64.0182 C4H2N+ 1 64.0182 -0.27
65.0386 C5H5+ 1 65.0386 -0.26
66.0338 C4H4N+ 1 66.0338 -0.5
66.0464 C5H6+ 1 66.0464 0.27
67.0178 C4H3O+ 1 67.0178 -0.58
67.0416 C4H5N+ 1 67.0417 -0.89
68.0494 C4H6N+ 1 68.0495 -0.48
69.0334 C4H5O+ 1 69.0335 -1.31
69.0699 C5H9+ 1 69.0699 -0.33
71.0856 C5H11+ 1 71.0855 1.46
78.0338 C5H4N+ 1 78.0338 -0.52
79.0291 C4H3N2+ 1 79.0291 0.44
79.0416 C5H5N+ 1 79.0417 -0.27
80.0495 C5H6N+ 1 80.0495 -0.31
81.0448 C4H5N2+ 1 81.0447 0.94
81.0572 C5H7N+ 1 81.0573 -1.36
82.0287 C4H4NO+ 1 82.0287 -0.26
82.0526 C4H6N2+ 1 82.0525 0.7
86.0601 C4H8NO+ 1 86.06 0.25
89.0386 C7H5+ 1 89.0386 0.58
90.0339 C6H4N+ 1 90.0338 0.37
90.0466 C7H6+ 1 90.0464 2.37
91.0291 C5H3N2+ 1 91.0291 0.33
91.0416 C6H5N+ 1 91.0417 -0.2
91.0542 C7H7+ 1 91.0542 -0.23
92.0369 C5H4N2+ 1 92.0369 0.26
92.0495 C6H6N+ 1 92.0495 0.32
93.0447 C5H5N2+ 1 93.0447 -0.46
93.0573 C6H7N+ 1 93.0573 0.17
94.0525 C5H6N2+ 1 94.0525 -0.1
94.0652 C6H8N+ 1 94.0651 0.6
95.0604 C5H7N2+ 1 95.0604 0.31
96.0444 C5H6NO+ 1 96.0444 0.24
97.0522 C5H7NO+ 1 97.0522 0.18
104.0497 C7H6N+ 1 104.0495 1.74
105.0335 C7H5O+ 2 105.0335 0.51
105.0447 C6H5N2+ 1 105.0447 -0.32
105.0573 C7H7N+ 1 105.0573 0.09
106.0526 C6H6N2+ 1 106.0525 0.3
106.0651 C7H8N+ 1 106.0651 0.06
107.0604 C6H7N2+ 1 107.0604 0.19
108.0682 C6H8N2+ 1 108.0682 -0.06
109.0397 C5H5N2O+ 1 109.0396 0.62
109.0522 C6H7NO+ 1 109.0522 0.03
109.076 C6H9N2+ 1 109.076 0.12
110.0601 C6H8NO+ 1 110.06 0.62
117.0447 C7H5N2+ 1 117.0447 -0.16
117.0575 C8H7N+ 1 117.0573 1.45
118.0401 C6H4N3+ 2 118.04 1
118.0526 C7H6N2+ 1 118.0525 0.65
118.0652 C8H8N+ 1 118.0651 0.31
119.0478 C6H5N3+ 2 119.0478 0.39
119.0604 C7H7N2+ 1 119.0604 0.36
120.0445 C7H6NO+ 1 120.0444 1.01
120.0553 C6H6N3+ 2 120.0556 -2.82
120.068 C7H8N2+ 1 120.0682 -1.26
121.0397 C6H5N2O+ 1 121.0396 0.18
121.076 C7H9N2+ 1 121.076 0.05
122.0711 C6H8N3+ 2 122.0713 -1.58
131.0605 C8H7N2+ 1 131.0604 0.76
132.0557 C7H6N3+ 1 132.0556 0.68
132.0683 C8H8N2+ 1 132.0682 0.89
133.0635 C7H7N3+ 1 133.0634 0.12
134.0713 C7H8N3+ 1 134.0713 -0.09
135.0915 C8H11N2+ 1 135.0917 -0.99
136.0506 C6H6N3O+ 2 136.0505 0.69
137.0474 C7H7NO2+ 1 137.0471 1.84
137.0709 C7H9N2O+ 1 137.0709 0.02
144.0559 C8H6N3+ 1 144.0556 2.11
145.0635 C8H7N3+ 1 145.0634 0.32
146.0712 C8H8N3+ 1 146.0713 -0.19
150.0665 C7H8N3O+ 1 150.0662 1.78
153.0533 C6H7N3O2+ 2 153.0533 -0.13
162.0662 C8H8N3O+ 1 162.0662 0.18
163.0739 C8H9N3O+ 1 163.074 -0.45
198.0891 C8H12N3O3+ 1 198.0873 9.01
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
52.0181 1707.1 1
53.0023 4111.5 4
53.0386 4562.3 5
54.0339 13003.5 14
55.018 1753.7 1
55.0543 5070.8 5
57.0699 13632.9 15
63.023 2588 2
64.0182 7083.3 7
65.0386 6388.2 7
66.0338 6237 7
66.0464 4060.2 4
67.0178 4381.5 4
67.0416 5947.3 6
68.0494 5016.1 5
69.0334 9090.5 10
69.0699 2241.9 2
71.0856 2173.6 2
78.0338 8628.8 9
79.0291 4833 5
79.0416 5588.5 6
80.0495 32848.5 36
81.0448 16569.3 18
81.0572 5449.9 6
82.0287 9350.9 10
82.0526 3567.6 4
86.0601 73741.8 82
89.0386 2562.8 2
90.0339 3665.5 4
90.0466 10041 11
91.0291 43580.2 48
91.0416 8256.8 9
91.0542 2456.1 2
92.0369 25076.7 28
92.0495 12015.2 13
93.0447 10152.4 11
93.0573 26505.3 29
94.0525 19684.4 22
94.0652 11809.2 13
95.0604 135432.6 152
96.0444 2580.9 2
97.0522 2113.6 2
104.0497 5568 6
105.0335 5733.9 6
105.0447 29997.1 33
105.0573 5026.1 5
106.0526 46873 52
106.0651 21832.5 24
107.0604 148737.4 167
108.0682 108369.2 121
109.0397 3474.5 3
109.0522 2517.1 2
109.076 2916.2 3
110.0601 4884.4 5
117.0447 6672.4 7
117.0575 8507.2 9
118.0401 16676.5 18
118.0526 6871.9 7
118.0652 7307.3 8
119.0478 120376.6 135
119.0604 16208.3 18
120.0445 9960.3 11
120.0553 10516.8 11
120.068 4101 4
121.0397 5559.2 6
121.076 30893.8 34
122.0711 9512.6 10
131.0605 7847.5 8
132.0557 22636.2 25
132.0683 5294.4 5
133.0635 889567.3 999
134.0713 79534.5 89
135.0915 7642.3 8
136.0506 19655.4 22
137.0474 6986.3 7
137.0709 31194.1 35
144.0559 9754.1 10
145.0635 15591.6 17
146.0712 10732.4 12
150.0665 4971.5 5
153.0533 19606.7 22
162.0662 17927.9 20
163.0739 1934.9 2
198.0891 1789.1 2
//
