ACCESSION: MSBNK-LCSB-LU122104
RECORD_TITLE: 2-Amino-5-azotoluene; LC-ESI-QFT; MS2; CE: 60; 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 9769
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9766
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 33208311.10938
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$SPLASH: splash10-006x-8900000000-fddcf92be7b815ed481b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.1
  54.0339 C3H4N+ 1 54.0338 1.61
  55.0543 C4H7+ 1 55.0542 1.08
  63.0229 C5H3+ 1 63.0229 -0.44
  65.0385 C5H5+ 1 65.0386 -0.45
  66.0464 C5H6+ 1 66.0464 -0.01
  67.0416 C4H5N+ 1 67.0417 -0.68
  67.0541 C5H7+ 1 67.0542 -1.52
  68.0494 C4H6N+ 1 68.0495 -0.91
  77.0385 C6H5+ 1 77.0386 -0.42
  78.0464 C6H6+ 1 78.0464 -0.64
  79.0542 C6H7+ 1 79.0542 -0.48
  80.0494 C5H6N+ 1 80.0495 -1.12
  81.0573 C5H7N+ 1 81.0573 0.36
  82.0651 C5H8N+ 1 82.0651 -0.16
  89.0385 C7H5+ 1 89.0386 -0.55
  91.0542 C7H7+ 1 91.0542 -0.25
  92.0494 C6H6N+ 1 92.0495 -1.02
  93.0335 C4H3N3+ 1 93.0321 14.82
  93.0573 C6H7N+ 1 93.0573 0.24
  94.0651 C6H8N+ 1 94.0651 0.02
  95.0491 C4H5N3+ 1 95.0478 13.76
  104.0494 C7H6N+ 1 104.0495 -0.26
  105.0447 C6H5N2+ 1 105.0447 0.03
  106.0651 C7H8N+ 1 106.0651 -0.25
  107.0492 C5H5N3+ 1 107.0478 13.53
  107.0729 C7H9N+ 1 107.073 -0.56
  108.0572 C5H6N3+ 1 108.0556 14.37
  108.0808 C7H10N+ 1 108.0808 -0.02
  109.0648 C5H7N3+ 1 109.0634 12.25
  116.0493 C8H6N+ 1 116.0495 -1.11
  118.0525 C7H6N2+ 1 118.0525 -0.29
  119.0604 C7H7N2+ 1 119.0604 0.38
  120.0682 C7H8N2+ 1 120.0682 0.35
  120.0808 C8H10N+ 1 120.0808 0.39
  121.076 C7H9N2+ 1 121.076 -0.38
  122.0838 C7H10N2+ 1 122.0838 -0.65
  123.0803 C6H9N3+ 1 123.0791 10
  132.0682 C8H8N2+ 1 132.0682 -0.03
  133.076 C8H9N2+ 1 133.076 -0.35
  134.0712 C7H8N3+ 1 134.0713 -0.65
  165.0697 C13H9+ 1 165.0699 -1.34
  167.0727 C12H9N+ 1 167.073 -1.37
  168.0807 C12H10N+ 1 168.0808 -0.61
  182.0836 C12H10N2+ 1 182.0838 -1.19
  182.0964 C13H12N+ 1 182.0964 -0.29
  183.1043 C13H13N+ 1 183.1043 0.32
  184.0993 C12H12N2+ 1 184.0995 -1.15
  192.0807 C14H10N+ 1 192.0808 -0.33
  193.0885 C14H11N+ 1 193.0886 -0.54
  194.0838 C13H10N2+ 1 194.0838 -0.03
  195.0917 C13H11N2+ 1 195.0917 0.23
  196.0868 C12H10N3+ 1 196.0869 -0.51
  196.1122 C14H14N+ 1 196.1121 0.47
  197.1198 C14H15N+ 1 197.1199 -0.75
  199.1227 C13H15N2+ 1 199.123 -1.14
  208.0992 C14H12N2+ 1 208.0995 -1.31
  209.1072 C14H13N2+ 1 209.1073 -0.4
  210.1025 C13H12N3+ 1 210.1026 -0.28
  211.1102 C13H13N3+ 1 211.1104 -1.12
  224.1183 C14H14N3+ 1 224.1182 0.24
  226.1338 C14H16N3+ 1 226.1339 -0.32
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.0386 135624.4 14
  54.0339 9691.7 1
  55.0543 18960.5 2
  63.0229 19616.7 2
  65.0385 907882.6 97
  66.0464 21233.7 2
  67.0416 26034.5 2
  67.0541 38264.8 4
  68.0494 13357.8 1
  77.0385 76197 8
  78.0464 19125.6 2
  79.0542 2266299 243
  80.0494 74507.8 8
  81.0573 24432.3 2
  82.0651 80356.6 8
  89.0385 23273.4 2
  91.0542 9286522 999
  92.0494 107294.9 11
  93.0335 20868.4 2
  93.0573 82904 8
  94.0651 655192.7 70
  95.0491 362467.8 38
  104.0494 68151.9 7
  105.0447 168318.2 18
  106.0651 4115041.5 442
  107.0492 79964.6 8
  107.0729 706474.9 75
  108.0572 15390.7 1
  108.0808 70317.8 7
  109.0648 557366 59
  116.0493 10032.8 1
  118.0525 136845.5 14
  119.0604 473367.2 50
  120.0682 41160.8 4
  120.0808 394791.2 42
  121.076 6076075 653
  122.0838 96923.1 10
  123.0803 12982.9 1
  132.0682 11824.4 1
  133.076 1268211 136
  134.0712 40061.7 4
  165.0697 32570.2 3
  167.0727 60130 6
  168.0807 17047.1 1
  182.0836 12820 1
  182.0964 90464.8 9
  183.1043 34219.4 3
  184.0993 49492.1 5
  192.0807 25809.9 2
  193.0885 17482.7 1
  194.0838 152397.9 16
  195.0917 56833.4 6
  196.0868 42667 4
  196.1122 10929.6 1
  197.1198 41949.6 4
  199.1227 17163.8 1
  208.0992 16217.8 1
  209.1072 325454.7 35
  210.1025 121337.4 13
  211.1102 45894.1 4
  224.1183 15957.3 1
  226.1338 89257 9
//