ACCESSION: MSBNK-LCSB-LU122106
RECORD_TITLE: 2-Amino-5-azotoluene; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 9752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9751

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 32901412
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$SPLASH: splash10-0006-9300000000-dd2b93caba06484325c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.17
  53.0386 C4H5+ 1 53.0386 0.62
  54.0338 C3H4N+ 1 54.0338 -0.72
  63.0229 C5H3+ 1 63.0229 0.05
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 -0.25
  67.0417 C4H5N+ 1 67.0417 0.46
  67.0542 C5H7+ 1 67.0542 -0.15
  68.0495 C4H6N+ 1 68.0495 0.32
  77.0385 C6H5+ 1 77.0386 -0.52
  78.0338 C5H4N+ 1 78.0338 0.27
  78.0465 C6H6+ 1 78.0464 1.12
  79.0542 C6H7+ 1 79.0542 -0.09
  80.0495 C5H6N+ 1 80.0495 -0.17
  81.0573 C5H7N+ 1 81.0573 0.26
  89.0386 C7H5+ 1 89.0386 0.65
  90.0464 C7H6+ 1 90.0464 -0.19
  91.0542 C7H7+ 1 91.0542 0.25
  92.0494 C6H6N+ 1 92.0495 -0.36
  93.0574 C6H7N+ 1 93.0573 0.65
  94.0652 C6H8N+ 1 94.0651 0.42
  95.0492 C4H5N3+ 1 95.0478 14.24
  104.0495 C7H6N+ 1 104.0495 0.4
  105.0448 C6H5N2+ 1 105.0447 0.39
  106.0651 C7H8N+ 1 106.0651 0.11
  107.0491 C5H5N3+ 1 107.0478 11.89
  107.073 C7H9N+ 1 107.073 0.01
  108.081 C7H10N+ 1 108.0808 1.75
  109.0648 C5H7N3+ 1 109.0634 12.67
  116.0497 C8H6N+ 1 116.0495 1.58
  118.0527 C7H6N2+ 1 118.0525 1.06
  119.0604 C7H7N2+ 1 119.0604 0.26
  120.0683 C7H8N2+ 1 120.0682 0.67
  120.0808 C8H10N+ 1 120.0808 0.33
  121.076 C7H9N2+ 1 121.076 0.13
  122.0839 C7H10N2+ 1 122.0838 0.66
  130.0653 C9H8N+ 1 130.0651 1.08
  132.0683 C8H8N2+ 1 132.0682 0.66
  133.076 C8H9N2+ 1 133.076 -0.24
  137.0118 C9HN2+ 1 137.0134 -11.63
  165.07 C13H9+ 1 165.0699 0.51
  166.065 C12H8N+ 1 166.0651 -0.93
  167.073 C12H9N+ 1 167.073 0
  168.081 C12H10N+ 1 168.0808 1.38
  180.081 C13H10N+ 1 180.0808 1.46
  181.0886 C13H11N+ 1 181.0886 -0.05
  182.0965 C13H12N+ 1 182.0964 0.22
  183.0921 C12H11N2+ 1 183.0917 2.25
  184.0996 C12H12N2+ 1 184.0995 0.6
  191.0731 C14H9N+ 1 191.073 0.69
  192.0806 C14H10N+ 1 192.0808 -0.72
  193.0762 C13H9N2+ 1 193.076 0.74
  194.0841 C13H10N2+ 1 194.0838 1.15
  195.0918 C13H11N2+ 1 195.0917 0.85
  196.0871 C12H10N3+ 1 196.0869 0.73
  196.1123 C14H14N+ 1 196.1121 1.33
  209.1076 C14H13N2+ 1 209.1073 1.5
  210.1027 C13H12N3+ 1 210.1026 0.73
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  51.023 7615.3 1
  53.0386 442899.6 83
  54.0338 28629.1 5
  63.0229 70109.6 13
  65.0386 2855787.8 537
  66.0464 73501.4 13
  67.0417 36100.7 6
  67.0542 140896 26
  68.0495 20865.7 3
  77.0385 232695.2 43
  78.0338 43764.8 8
  78.0465 30044.1 5
  79.0542 2067513 389
  80.0495 151201.7 28
  81.0573 55229 10
  89.0386 45459.1 8
  90.0464 15543.9 2
  91.0542 5308919.5 999
  92.0494 84735 15
  93.0574 154422.3 29
  94.0652 1659647.6 312
  95.0492 1312982.4 247
  104.0495 211410.9 39
  105.0448 599083 112
  106.0651 1419563.9 267
  107.0491 12683.6 2
  107.073 208124.9 39
  108.081 9714.2 1
  109.0648 41343 7
  116.0497 11458.5 2
  118.0527 94716.3 17
  119.0604 136798.7 25
  120.0683 28642.2 5
  120.0808 130651.6 24
  121.076 2386062.5 448
  122.0839 46952.8 8
  130.0653 6843.9 1
  132.0683 11734.9 2
  133.076 74282.1 13
  137.0118 9404.2 1
  165.07 44973.6 8
  166.065 15864.7 2
  167.073 104578.5 19
  168.081 9267.7 1
  180.081 25638.9 4
  181.0886 15404.7 2
  182.0965 12090.3 2
  183.0921 10363.2 1
  184.0996 15500.7 2
  191.0731 17223 3
  192.0806 13042.3 2
  193.0762 32772.9 6
  194.0841 84489.3 15
  195.0918 30764.2 5
  196.0871 18226.4 3
  196.1123 6750.3 1
  209.1076 25686.8 4
  210.1027 58309.7 10
//