ACCESSION: MSBNK-LCSB-LU122102
RECORD_TITLE: 2-Amino-5-azotoluene; 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 1221
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9795
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9794
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-5-azotoluene
CH$NAME: o-Aminoazotoluene
CH$NAME: 2-methyl-4-[(2-methylphenyl)diazenyl]aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.1266
CH$SMILES: CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3
CH$LINK: CAS 97-56-3
CH$LINK: CHEBI 82285
CH$LINK: PUBCHEM CID:7340
CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21159431

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 18.780 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32432120.96875
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$SPLASH: splash10-004i-2890000000-28f6afa010e7ed9d8e5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.52
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0416 C4H5N+ 1 67.0417 -0.91
  67.0543 C5H7+ 1 67.0542 0.53
  68.0495 C4H6N+ 1 68.0495 0.66
  77.0386 C6H5+ 1 77.0386 -0.03
  79.0542 C6H7+ 1 79.0542 0
  80.0496 C5H6N+ 1 80.0495 1.07
  81.0574 C5H7N+ 1 81.0573 1.2
  82.0652 C5H8N+ 1 82.0651 0.4
  91.0543 C7H7+ 1 91.0542 0.42
  92.0494 C6H6N+ 1 92.0495 -0.94
  93.0335 C4H3N3+ 1 93.0321 14.33
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.0652 C6H8N+ 1 94.0651 0.58
  95.0491 C4H5N3+ 1 95.0478 13.76
  106.0414 C5H4N3+ 1 106.04 13.05
  106.0652 C7H8N+ 1 106.0651 0.47
  107.0491 C5H5N3+ 1 107.0478 12.61
  107.073 C7H9N+ 1 107.073 0.3
  108.0569 C5H6N3+ 1 108.0556 12.18
  108.0808 C7H10N+ 1 108.0808 0.26
  109.0649 C5H7N3+ 1 109.0634 12.88
  119.0605 C7H7N2+ 1 119.0604 0.7
  120.0809 C8H10N+ 1 120.0808 0.71
  121.0761 C7H9N2+ 1 121.076 0.32
  122.0839 C7H10N2+ 1 122.0838 0.66
  123.0803 C6H9N3+ 1 123.0791 9.82
  133.0761 C8H9N2+ 1 133.076 0.45
  134.0713 C7H8N3+ 1 134.0713 0.26
  182.0966 C13H12N+ 1 182.0964 0.97
  183.1043 C13H13N+ 1 183.1043 0.15
  184.0996 C12H12N2+ 1 184.0995 0.6
  194.0838 C13H10N2+ 1 194.0838 -0.18
  195.0911 C13H11N2+ 1 195.0917 -2.98
  196.0871 C12H10N3+ 1 196.0869 0.73
  197.1198 C14H15N+ 1 197.1199 -0.36
  198.1153 C13H14N2+ 1 198.1151 0.6
  199.1231 C13H15N2+ 1 199.123 0.85
  209.1074 C14H13N2+ 1 209.1073 0.55
  210.1032 C13H12N3+ 1 210.1026 2.98
  210.1152 C14H14N2+ 1 210.1151 0.07
  211.1104 C13H13N3+ 1 211.1104 0.18
  225.1264 C14H15N3+ 1 225.126 1.68
  226.1339 C14H16N3+ 1 226.1339 0.22
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.0542 23392.4 2
  65.0386 165219.9 15
  67.0416 40242 3
  67.0543 60968.9 5
  68.0495 15146.3 1
  77.0386 17230.8 1
  79.0542 107841.1 9
  80.0496 45742.9 4
  81.0574 11842.3 1
  82.0652 150120.9 13
  91.0543 2046471.5 189
  92.0494 30255.5 2
  93.0335 44775.3 4
  93.0573 22170.5 2
  94.0652 207027.1 19
  95.0491 26784 2
  106.0414 213958.9 19
  106.0652 2632744.2 243
  107.0491 248924.1 23
  107.073 192476.1 17
  108.0569 38255 3
  108.0808 92095.2 8
  109.0649 1546887.5 142
  119.0605 1072227.6 99
  120.0809 479189.7 44
  121.0761 2519949 232
  122.0839 46569.3 4
  123.0803 26062.5 2
  133.0761 1677281.6 155
  134.0713 185419.1 17
  182.0966 68167.9 6
  183.1043 57571.6 5
  184.0996 18307.5 1
  194.0838 23489.8 2
  195.0911 11511.5 1
  196.0871 14604.5 1
  197.1198 72867.9 6
  198.1153 13414.4 1
  199.1231 187179.2 17
  209.1074 826585.9 76
  210.1032 13088.6 1
  210.1152 47224.5 4
  211.1104 204612.7 18
  225.1264 18489.7 1
  226.1339 10809585 999
//