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MassBank Record: MSBNK-LCSB-LU122105

2-Amino-5-azotoluene; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU122105
RECORD_TITLE: 2-Amino-5-azotoluene; LC-ESI-QFT; MS2; CE: 75; 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 9761
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9760
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 36199257.96875
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$SPLASH: splash10-0006-9500000000-9aa95e72ee2568b4e927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.97
  53.0386 C4H5+ 1 53.0386 0.19
  54.0338 C3H4N+ 1 54.0338 0.05
  63.0229 C5H3+ 1 63.0229 -1.04
  65.0386 C5H5+ 1 65.0386 -0.33
  66.0463 C5H6+ 1 66.0464 -1.28
  67.0416 C4H5N+ 1 67.0417 -0.11
  67.0542 C5H7+ 1 67.0542 -0.49
  68.0494 C4H6N+ 1 68.0495 -0.58
  77.0385 C6H5+ 1 77.0386 -0.72
  78.0338 C5H4N+ 1 78.0338 0.17
  78.0463 C6H6+ 1 78.0464 -0.84
  79.0542 C6H7+ 1 79.0542 -0.28
  80.0494 C5H6N+ 1 80.0495 -0.74
  81.0573 C5H7N+ 1 81.0573 0.55
  82.0651 C5H8N+ 1 82.0651 -0.25
  89.0384 C7H5+ 1 89.0386 -1.58
  91.0542 C7H7+ 1 91.0542 -0.08
  92.0495 C6H6N+ 1 92.0495 -0.11
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.0651 C6H8N+ 1 94.0651 0.1
  95.0491 C4H5N3+ 1 95.0478 14
  104.0495 C7H6N+ 1 104.0495 0.11
  105.0447 C6H5N2+ 1 105.0447 0.1
  106.0651 C7H8N+ 1 106.0651 -0.1
  107.0493 C5H5N3+ 1 107.0478 13.82
  107.0729 C7H9N+ 1 107.073 -0.2
  108.0807 C7H10N+ 1 108.0808 -0.87
  109.0648 C5H7N3+ 1 109.0634 12.39
  116.0493 C8H6N+ 1 116.0495 -1.84
  118.0525 C7H6N2+ 1 118.0525 -0.36
  119.0604 C7H7N2+ 1 119.0604 0.38
  120.0682 C7H8N2+ 1 120.0682 -0.41
  120.0808 C8H10N+ 1 120.0808 0.39
  121.076 C7H9N2+ 1 121.076 -0.19
  122.0838 C7H10N2+ 1 122.0838 -0.28
  133.076 C8H9N2+ 1 133.076 -0.01
  134.0711 C7H8N3+ 1 134.0713 -1.33
  137.0118 C9HN2+ 1 137.0134 -11.97
  165.0699 C13H9+ 1 165.0699 0.32
  166.0654 C12H8N+ 1 166.0651 1.82
  167.0728 C12H9N+ 1 167.073 -0.73
  168.0808 C12H10N+ 1 168.0808 0.2
  180.0806 C13H10N+ 1 180.0808 -0.92
  181.0883 C13H11N+ 1 181.0886 -1.65
  182.0841 C12H10N2+ 1 182.0838 1.57
  182.0962 C13H12N+ 1 182.0964 -1.38
  183.0915 C12H11N2+ 1 183.0917 -1.17
  184.0992 C12H12N2+ 1 184.0995 -1.89
  191.073 C14H9N+ 1 191.073 0.37
  192.0806 C14H10N+ 1 192.0808 -1.12
  193.0758 C13H9N2+ 1 193.076 -1.16
  193.0882 C14H11N+ 1 193.0886 -1.88
  194.084 C13H10N2+ 1 194.0838 0.68
  195.0916 C13H11N2+ 1 195.0917 -0.24
  196.0873 C12H10N3+ 1 196.0869 1.74
  196.112 C14H14N+ 1 196.1121 -0.54
  208.0992 C14H12N2+ 1 208.0995 -1.6
  209.1074 C14H13N2+ 1 209.1073 0.26
  210.1026 C13H12N3+ 1 210.1026 0.3
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  51.0229 10814.2 1
  53.0386 283355.5 35
  54.0338 19448 2
  63.0229 35921.9 4
  65.0386 1973078 250
  66.0463 48627.3 6
  67.0416 25709.8 3
  67.0542 56459.3 7
  68.0494 32155.7 4
  77.0385 137416 17
  78.0338 27528.9 3
  78.0463 29840.4 3
  79.0542 2606102.8 330
  80.0494 108915.8 13
  81.0573 30879.8 3
  82.0651 24542.4 3
  89.0384 38087.3 4
  91.0542 7873971 999
  92.0495 108518.6 13
  93.0573 99962.3 12
  94.0651 1355323.8 171
  95.0491 827334.6 104
  104.0495 155229 19
  105.0447 411311.5 52
  106.0651 2668683.5 338
  107.0493 32774.4 4
  107.0729 428153 54
  108.0807 20463 2
  109.0648 138971.8 17
  116.0493 10454.9 1
  118.0525 138330.3 17
  119.0604 209834.4 26
  120.0682 38796.6 4
  120.0808 235701.5 29
  121.076 4432490.5 562
  122.0838 64014.3 8
  133.076 347437.4 44
  134.0711 19379.2 2
  137.0118 9394 1
  165.0699 38672.1 4
  166.0654 12997.8 1
  167.0728 83518.5 10
  168.0808 16615.2 2
  180.0806 18885.8 2
  181.0883 13234.5 1
  182.0841 7945.5 1
  182.0962 43137.4 5
  183.0915 9677.6 1
  184.0992 36500.9 4
  191.073 12119.6 1
  192.0806 21803.7 2
  193.0758 18638.2 2
  193.0882 15024.9 1
  194.084 128011 16
  195.0916 44365.5 5
  196.0873 36608.8 4
  196.112 10638.8 1
  208.0992 16204.1 2
  209.1074 110166.1 13
  210.1026 104249 13
//

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