ACCESSION: MSBNK-LCSB-LU051702
RECORD_TITLE: HC Red 3; LC-ESI-QFT; MS2; CE: 30; 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 1629
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1626
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2252684.84375
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$SPLASH: splash10-001i-0900000000-97e8fa77c358fa9abe36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0497 C5H6N+ 1 80.0495 2.27
  81.0447 C4H5N2+ 1 81.0447 -0.66
  86.0601 C4H8NO+ 1 86.06 0.61
  91.0544 C7H7+ 1 91.0542 1.69
  93.0447 C5H5N2+ 1 93.0447 -0.37
  95.0604 C5H7N2+ 1 95.0604 0.31
  105.0446 C6H5N2+ 1 105.0447 -0.83
  107.0604 C6H7N2+ 1 107.0604 0.19
  108.0683 C6H8N2+ 1 108.0682 0.79
  109.0396 C5H5N2O+ 1 109.0396 -0.43
  118.0402 C6H4N3+ 2 118.04 1.71
  119.0478 C6H5N3+ 2 119.0478 0.06
  120.0556 C6H6N3+ 2 120.0556 -0.28
  121.0638 C6H7N3+ 2 121.0634 2.59
  122.0713 C6H8N3+ 2 122.0713 -0.08
  123.0553 C6H7N2O+ 1 123.0553 -0.19
  132.0557 C7H6N3+ 1 132.0556 0.91
  132.0684 C8H8N2+ 1 132.0682 1.81
  133.0634 C7H7N3+ 1 133.0634 0.01
  134.0712 C7H8N3+ 1 134.0713 -0.43
  136.0506 C6H6N3O+ 2 136.0505 0.36
  137.0708 C7H9N2O+ 1 137.0709 -0.87
  138.0662 C6H8N3O+ 2 138.0662 0.39
  145.0635 C8H7N3+ 1 145.0634 0.64
  149.0585 C7H7N3O+ 1 149.0584 0.86
  150.0662 C7H8N3O+ 1 150.0662 0.36
  153.0532 C6H7N3O2+ 2 153.0533 -0.23
  162.0663 C8H8N3O+ 1 162.0662 0.75
  163.074 C8H9N3O+ 1 163.074 0.01
  164.0818 C8H10N3O+ 1 164.0818 -0.25
  167.0579 C8H9NO3+ 1 167.0577 1.34
  180.0768 C8H10N3O2+ 1 180.0768 0.24
  181.0845 C8H11N3O2+ 1 181.0846 -0.67
  198.0875 C8H12N3O3+ 1 198.0873 0.69
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  80.0497 2021.1 3
  81.0447 3818.1 5
  86.0601 9920.8 15
  91.0544 3713.5 5
  93.0447 3051.9 4
  95.0604 52962.7 80
  105.0446 2519.2 3
  107.0604 8154.9 12
  108.0683 14016.1 21
  109.0396 2717 4
  118.0402 6408.2 9
  119.0478 11222.2 17
  120.0556 5084.2 7
  121.0638 2087.3 3
  122.0713 57249.2 87
  123.0553 2212.4 3
  132.0557 4379.2 6
  132.0684 2475.4 3
  133.0634 655221.6 999
  134.0712 24458.4 37
  136.0506 139096.5 212
  137.0708 8502.1 12
  138.0662 11068.5 16
  145.0635 11818.2 18
  149.0585 3008.6 4
  150.0662 130958.7 199
  153.0532 13143.8 20
  162.0663 12272.2 18
  163.074 120392.7 183
  164.0818 13761.1 20
  167.0579 2813.3 4
  180.0768 217506.3 331
  181.0845 9107.4 13
  198.0875 199031.8 303
//