ACCESSION: MSBNK-LCSB-LU051701
RECORD_TITLE: HC Red 3; LC-ESI-QFT; MS2; CE: 15; 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 1613
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 2342218.34375
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$SPLASH: splash10-001j-0900000000-95d269feda4f9791c2f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.18
  95.0604 C5H7N2+ 1 95.0604 0.39
  107.0604 C6H7N2+ 1 107.0604 0.33
  108.0679 C6H8N2+ 1 108.0682 -2.6
  117.0444 C7H5N2+ 1 117.0447 -2.57
  119.048 C6H5N3+ 2 119.0478 1.92
  120.0556 C6H6N3+ 2 120.0556 -0.35
  122.0713 C6H8N3+ 2 122.0713 -0.08
  132.0557 C7H6N3+ 1 132.0556 0.68
  133.0634 C7H7N3+ 1 133.0634 -0.11
  134.0713 C7H8N3+ 1 134.0713 -0.09
  134.0838 C8H10N2+ 1 134.0838 -0.68
  136.0506 C6H6N3O+ 2 136.0505 0.36
  136.063 C7H8N2O+ 1 136.0631 -0.67
  137.0709 C7H9N2O+ 1 137.0709 -0.09
  138.0662 C6H8N3O+ 2 138.0662 -0.05
  145.0634 C8H7N3+ 1 145.0634 -0.41
  149.0583 C7H7N3O+ 1 149.0584 -0.58
  150.0662 C7H8N3O+ 1 150.0662 0.36
  153.0537 C6H7N3O2+ 2 153.0533 2.57
  162.0662 C8H8N3O+ 1 162.0662 0.28
  163.074 C8H9N3O+ 1 163.074 -0.08
  164.0819 C8H10N3O+ 1 164.0818 0.31
  166.0609 C7H8N3O2+ 1 166.0611 -1.16
  167.0576 C8H9NO3+ 1 167.0577 -0.66
  180.0768 C8H10N3O2+ 1 180.0768 -0.01
  181.0846 C8H11N3O2+ 1 181.0846 0.17
  198.0874 C8H12N3O3+ 1 198.0873 0.46
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0542 4454.9 7
  95.0604 40578.6 67
  107.0604 8907 14
  108.0679 11773.9 19
  117.0444 2011.7 3
  119.048 5165.5 8
  120.0556 6156.7 10
  122.0713 60102.7 99
  132.0557 4862.4 8
  133.0634 601272.4 999
  134.0713 24248 40
  134.0838 2430.5 4
  136.0506 114731.2 190
  136.063 6650.5 11
  137.0709 6047.3 10
  138.0662 15877.2 26
  145.0634 7830.8 13
  149.0583 2806.4 4
  150.0662 189695.4 315
  153.0537 5568.5 9
  162.0662 12576.3 20
  163.074 148221.7 246
  164.0819 10997.4 18
  166.0609 3821.5 6
  167.0576 2156.6 3
  180.0768 349303.9 580
  181.0846 10605.9 17
  198.0874 560108.7 930
//