ACCESSION: MSBNK-LCSB-LU051706
RECORD_TITLE: HC Red 3; LC-ESI-QFT; MS2; CE: 90; 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 1597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1592
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2895341.75
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-4900000000-945de42f177b90a6eceb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.74
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0.87
54.0338 C3H4N+ 1 54.0338 0.28
55.0179 C3H3O+ 1 55.0178 0.6
55.0542 C4H7+ 1 55.0542 -0.32
57.0699 C4H9+ 1 57.0699 0.01
63.0229 C5H3+ 1 63.0229 -0.79
64.0182 C4H2N+ 1 64.0182 0.09
65.0386 C5H5+ 1 65.0386 -0.37
66.0338 C4H4N+ 1 66.0338 -0.15
66.0463 C5H6+ 1 66.0464 -1.58
67.0417 C4H5N+ 1 67.0417 0.25
68.0495 C4H6N+ 1 68.0495 -0.36
69.0335 C4H5O+ 1 69.0335 0.46
69.0699 C5H9+ 1 69.0699 1
78.0339 C5H4N+ 1 78.0338 0.65
79.0291 C4H3N2+ 1 79.0291 -0.23
79.0417 C5H5N+ 1 79.0417 0.89
80.0495 C5H6N+ 1 80.0495 0.17
81.0448 C4H5N2+ 1 81.0447 0.75
81.0574 C5H7N+ 1 81.0573 1.84
82.0287 C4H4NO+ 1 82.0287 -0.63
82.0525 C4H6N2+ 1 82.0525 -0.42
86.0601 C4H8NO+ 1 86.06 0.7
89.0386 C7H5+ 1 89.0386 -0.02
90.0339 C6H4N+ 1 90.0338 0.37
90.0464 C7H6+ 1 90.0464 0.42
91.0292 C5H3N2+ 1 91.0291 0.92
91.0417 C6H5N+ 1 91.0417 0.38
91.0542 C7H7+ 1 91.0542 0.02
92.0369 C5H4N2+ 1 92.0369 0.35
92.0494 C6H6N+ 1 92.0495 -0.43
93.0447 C5H5N2+ 1 93.0447 -0.05
93.0574 C6H7N+ 1 93.0573 0.99
94.0527 C5H6N2+ 1 94.0525 1.27
94.0652 C6H8N+ 1 94.0651 0.51
95.0604 C5H7N2+ 1 95.0604 0.55
96.0445 C5H6NO+ 1 96.0444 1.43
97.0523 C5H7NO+ 1 97.0522 0.96
104.0496 C7H6N+ 1 104.0495 0.72
105.0448 C6H5N2+ 1 105.0447 0.77
105.0575 C7H7N+ 1 105.0573 1.76
106.0526 C6H6N2+ 1 106.0525 0.44
106.0652 C7H8N+ 1 106.0651 0.42
107.0604 C6H7N2+ 1 107.0604 0.47
108.0682 C6H8N2+ 1 108.0682 0.37
109.0522 C6H7NO+ 1 109.0522 -0.04
109.076 C6H9N2+ 1 109.076 -0.16
110.06 C6H8NO+ 1 110.06 -0.07
111.0554 C5H7N2O+ 1 111.0553 1.22
117.0447 C7H5N2+ 1 117.0447 -0.55
117.0574 C8H7N+ 1 117.0573 1.25
118.0404 C6H4N3+ 2 118.04 3.33
118.0526 C7H6N2+ 1 118.0525 0.27
118.0651 C8H8N+ 1 118.0651 -0.08
119.0479 C6H5N3+ 2 119.0478 0.77
119.0604 C7H7N2+ 1 119.0604 0.17
120.0447 C7H6NO+ 1 120.0444 2.35
120.0557 C6H6N3+ 2 120.0556 0.99
120.0683 C7H8N2+ 1 120.0682 1.03
121.0398 C6H5N2O+ 1 121.0396 1.63
121.0761 C7H9N2+ 1 121.076 0.55
122.0712 C6H8N3+ 2 122.0713 -0.58
131.0604 C8H7N2+ 1 131.0604 -0.18
132.0558 C7H6N3+ 1 132.0556 1.02
132.0682 C8H8N2+ 1 132.0682 0.08
133.0635 C7H7N3+ 1 133.0634 0.46
134.0713 C7H8N3+ 1 134.0713 0.26
135.0557 C7H7N2O+ 1 135.0553 2.92
136.0506 C6H6N3O+ 2 136.0505 0.36
137.0471 C7H7NO2+ 1 137.0471 -0.16
137.071 C7H9N2O+ 1 137.0709 0.13
144.0558 C8H6N3+ 1 144.0556 1.05
145.0637 C8H7N3+ 1 145.0634 1.58
146.0714 C8H8N3+ 1 146.0713 1.17
153.0534 C6H7N3O2+ 2 153.0533 0.97
162.0663 C8H8N3O+ 1 162.0662 0.94
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
52.0183 2501.3 4
53.0022 3011.1 4
53.0386 5233.5 8
54.0338 30085.7 48
55.0179 2903.9 4
55.0542 6013.7 9
57.0699 9639.6 15
63.0229 2859.9 4
64.0182 21872.6 35
65.0386 11970.6 19
66.0338 5873.6 9
66.0463 5930.7 9
67.0417 9174.6 14
68.0495 7465.8 12
69.0335 12191.3 19
69.0699 2067.1 3
78.0339 11073.2 17
79.0291 6903.9 11
79.0417 12123.6 19
80.0495 72378.9 117
81.0448 13672.1 22
81.0574 9957.8 16
82.0287 14108.1 22
82.0525 7351 11
86.0601 47329.8 76
89.0386 7578.2 12
90.0339 5282.9 8
90.0464 12760.8 20
91.0292 30155.5 48
91.0417 18092.7 29
91.0542 4359.1 7
92.0369 58373.2 94
92.0494 18428.7 29
93.0447 8366.1 13
93.0574 37731.1 61
94.0527 15048 24
94.0652 12854.2 20
95.0604 104777.9 170
96.0445 5043.6 8
97.0523 5246.5 8
104.0496 10685.1 17
105.0448 49095.6 79
105.0575 4355.3 7
106.0526 100020.5 162
106.0652 25257.7 40
107.0604 183775.2 298
108.0682 51965.1 84
109.0522 6352.9 10
109.076 2233.8 3
110.06 5895.8 9
111.0554 3215.9 5
117.0447 8527.2 13
117.0574 6496.3 10
118.0404 9372.4 15
118.0526 6715.2 10
118.0651 5543.8 8
119.0479 70963.7 115
119.0604 22962.6 37
120.0447 4067.7 6
120.0557 9126.3 14
120.0683 3606.7 5
121.0398 4461 7
121.0761 18158 29
122.0712 3729.7 6
131.0604 6743 10
132.0558 36987 60
132.0682 4770.4 7
133.0635 615521.6 999
134.0713 56073.6 91
135.0557 2279.5 3
136.0506 5535 8
137.0471 2171.9 3
137.071 22815.5 37
144.0558 8222.8 13
145.0637 4640.1 7
146.0714 10275.5 16
153.0534 6387 10
162.0663 8719.1 14
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