ACCESSION: MSBNK-LCSB-LU051704
RECORD_TITLE: HC Red 3; 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 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 1619
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1617
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 2287526
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-2900000000-8a71139454416e34b95f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.21
53.0385 C4H5+ 1 53.0386 -0.93
54.0339 C3H4N+ 1 54.0338 0.56
55.0542 C4H7+ 1 55.0542 0.17
57.0699 C4H9+ 1 57.0699 0.61
64.0182 C4H2N+ 1 64.0182 -0.27
66.0339 C4H4N+ 1 66.0338 0.42
67.0178 C4H3O+ 1 67.0178 -0.01
68.0495 C4H6N+ 1 68.0495 -0.25
69.0335 C4H5O+ 1 69.0335 0.23
69.0698 C5H9+ 1 69.0699 -1.1
71.0855 C5H11+ 1 71.0855 -0.69
79.0292 C4H3N2+ 1 79.0291 1.22
80.0496 C5H6N+ 1 80.0495 1.12
81.0447 C4H5N2+ 1 81.0447 -0.38
81.0573 C5H7N+ 1 81.0573 -0.13
82.0288 C4H4NO+ 1 82.0287 0.39
82.0526 C4H6N2+ 1 82.0525 0.42
83.0857 C6H11+ 1 83.0855 1.77
86.0601 C4H8NO+ 1 86.06 0.43
90.0466 C7H6+ 1 90.0464 2.12
91.0292 C5H3N2+ 1 91.0291 1.25
91.0543 C7H7+ 1 91.0542 0.27
92.0369 C5H4N2+ 1 92.0369 0.26
92.0495 C6H6N+ 1 92.0495 0.56
93.0448 C5H5N2+ 1 93.0447 0.28
93.0574 C6H7N+ 1 93.0573 0.74
94.0526 C5H6N2+ 1 94.0525 0.06
94.0654 C6H8N+ 1 94.0651 3.03
95.0604 C5H7N2+ 1 95.0604 0.55
105.0335 C7H5O+ 2 105.0335 0.44
105.0448 C6H5N2+ 1 105.0447 0.41
105.0573 C7H7N+ 1 105.0573 0.38
106.0526 C6H6N2+ 1 106.0525 0.15
106.0652 C7H8N+ 1 106.0651 1.13
107.0604 C6H7N2+ 1 107.0604 0.55
108.0682 C6H8N2+ 1 108.0682 0.29
109.0398 C5H5N2O+ 1 109.0396 1.18
109.0525 C6H7NO+ 1 109.0522 2.27
109.0756 C6H9N2+ 1 109.076 -3.59
110.0602 C6H8NO+ 1 110.06 1.31
111.0553 C5H7N2O+ 1 111.0553 0.26
117.0448 C7H5N2+ 1 117.0447 0.95
117.0573 C8H7N+ 1 117.0573 -0.05
118.04 C6H4N3+ 2 118.04 -0.16
118.0526 C7H6N2+ 1 118.0525 0.65
118.0652 C8H8N+ 1 118.0651 0.82
119.0479 C6H5N3+ 2 119.0478 0.83
120.0444 C7H6NO+ 1 120.0444 0.44
120.0554 C6H6N3+ 2 120.0556 -2
120.0684 C7H8N2+ 1 120.0682 1.54
121.0636 C6H7N3+ 2 121.0634 1.52
121.076 C7H9N2+ 1 121.076 0.11
122.0713 C6H8N3+ 2 122.0713 0.17
123.0554 C6H7N2O+ 1 123.0553 0.55
131.0605 C8H7N2+ 1 131.0604 0.64
132.0557 C7H6N3+ 1 132.0556 0.56
132.0682 C8H8N2+ 1 132.0682 0.31
133.0635 C7H7N3+ 1 133.0634 0.58
134.0713 C7H8N3+ 1 134.0713 0.14
134.0839 C8H10N2+ 1 134.0838 0.69
135.0558 C7H7N2O+ 1 135.0553 3.59
135.0919 C8H11N2+ 1 135.0917 1.5
136.0506 C6H6N3O+ 2 136.0505 0.58
136.0634 C7H8N2O+ 1 136.0631 2.47
137.0471 C7H7NO2+ 1 137.0471 0.06
137.071 C7H9N2O+ 1 137.0709 0.69
142.0726 C6H10N2O2+ 1 142.0737 -7.56
144.0558 C8H6N3+ 1 144.0556 1.15
145.0634 C8H7N3+ 1 145.0634 0.01
146.0712 C8H8N3+ 1 146.0713 -0.29
149.0585 C7H7N3O+ 1 149.0584 0.75
150.0663 C7H8N3O+ 1 150.0662 0.87
153.0534 C6H7N3O2+ 2 153.0533 1.07
162.0663 C8H8N3O+ 1 162.0662 0.75
163.0741 C8H9N3O+ 1 163.074 0.76
164.082 C8H10N3O+ 1 164.0818 1.15
166.0612 C7H8N3O2+ 1 166.0611 0.86
167.0576 C8H9NO3+ 1 167.0577 -0.3
198.0878 C8H12N3O3+ 1 198.0873 2.62
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0021 2669 2
53.0385 1784.4 1
54.0339 8435.2 8
55.0542 6190.1 6
57.0699 15772.7 15
64.0182 4384.8 4
66.0339 4459 4
67.0178 3847.2 3
68.0495 3354.4 3
69.0335 5036 5
69.0698 6551.2 6
71.0855 6874 6
79.0292 2808.2 2
80.0496 16029.9 16
81.0447 17115.1 17
81.0573 3382.2 3
82.0288 7990.6 8
82.0526 5226.1 5
83.0857 2936.2 2
86.0601 95090.3 95
90.0466 1820.2 1
91.0292 34920.2 35
91.0543 3203.5 3
92.0369 8022.6 8
92.0495 6418.8 6
93.0448 12139.3 12
93.0574 13336.1 13
94.0526 13325.2 13
94.0654 2805.8 2
95.0604 135751.7 136
105.0335 6402.7 6
105.0448 10612.8 10
105.0573 3547.5 3
106.0526 12413.3 12
106.0652 16457.3 16
107.0604 67236.1 67
108.0682 146245.4 146
109.0398 5236.4 5
109.0525 2718.6 2
109.0756 2198.2 2
110.0602 2206.7 2
111.0553 3468.9 3
117.0448 4833.7 4
117.0573 5357.7 5
118.04 28750.3 28
118.0526 3506.8 3
118.0652 3108.9 3
119.0479 110985.2 111
120.0444 11804.7 11
120.0554 9006 9
120.0684 2678.5 2
121.0636 5117.5 5
121.076 35445.7 35
122.0713 19066.7 19
123.0554 3759.9 3
131.0605 6876.7 6
132.0557 13951.1 14
132.0682 7687 7
133.0635 994668.2 999
134.0713 73201.6 73
134.0839 4864.4 4
135.0558 2225.5 2
135.0919 9556.9 9
136.0506 59772.4 60
136.0634 3005.5 3
137.0471 7425.9 7
137.071 36100.8 36
142.0726 3240.7 3
144.0558 6077.7 6
145.0634 26783 26
146.0712 9469.5 9
149.0585 3169.8 3
150.0663 21288 21
153.0534 39279 39
162.0663 22528 22
163.0741 12339 12
164.082 3953.6 3
166.0612 4076.1 4
167.0576 3767.7 3
198.0878 8864.2 8
//
