ACCESSION: MSBNK-LCSB-LU122101
RECORD_TITLE: 2-Amino-5-azotoluene; 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 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 9805
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9803
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.780 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 33568041.28125
MS$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$SPLASH: splash10-004i-0290000000-2d9e23d1a0da60ac9e21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.57
67.0542 C5H7+ 1 67.0542 -0.49
79.0542 C6H7+ 1 79.0542 -0.48
82.0652 C5H8N+ 1 82.0651 0.68
91.0542 C7H7+ 1 91.0542 0
94.0652 C6H8N+ 1 94.0651 0.5
106.0414 C5H4N3+ 1 106.04 13.48
106.0652 C7H8N+ 1 106.0651 0.4
107.0492 C5H5N3+ 1 107.0478 12.89
107.073 C7H9N+ 1 107.073 0.58
108.0808 C7H10N+ 1 108.0808 0.55
109.0649 C5H7N3+ 1 109.0634 13.09
119.0605 C7H7N2+ 1 119.0604 0.64
120.0808 C8H10N+ 1 120.0808 0.58
121.0761 C7H9N2+ 1 121.076 0.38
122.0838 C7H10N2+ 1 122.0838 -0.34
133.0761 C8H9N2+ 1 133.076 0.34
134.0713 C7H8N3+ 1 134.0713 0.26
182.0968 C13H12N+ 1 182.0964 1.97
183.1044 C13H13N+ 1 183.1043 0.65
197.1199 C14H15N+ 1 197.1199 -0.21
199.1231 C13H15N2+ 1 199.123 0.85
209.1075 C14H13N2+ 1 209.1073 0.62
210.1151 C14H14N2+ 1 210.1151 -0.01
211.1106 C13H13N3+ 1 211.1104 0.76
226.1339 C14H16N3+ 1 226.1339 0.22
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0385 55498.2 3
67.0542 25214.4 1
79.0542 19068.5 1
82.0652 59807.2 3
91.0542 538391 33
94.0652 61022.6 3
106.0414 71015.2 4
106.0652 966361.4 59
107.0492 101234.5 6
107.073 48301.5 2
108.0808 33595.3 2
109.0649 636669.1 39
119.0605 441792.1 27
120.0808 203250 12
121.0761 771982.8 47
122.0838 17559.4 1
133.0761 506527.4 31
134.0713 109189.2 6
182.0968 16674.6 1
183.1044 19297.4 1
197.1199 24205.5 1
199.1231 115573.6 7
209.1075 346110.8 21
210.1151 25711.5 1
211.1106 87302.2 5
226.1339 16150706 999
//
