ACCESSION: MSBNK-LCSB-LU122103
RECORD_TITLE: 2-Amino-5-azotoluene; LC-ESI-QFT; MS2; CE: 45; 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 9787
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9786
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 35663930.9375
MS$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$SPLASH: splash10-0596-4910000000-bab30db5d71fba43f1d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.82
54.0339 C3H4N+ 1 54.0338 1.54
55.0542 C4H7+ 1 55.0542 -0.65
65.0385 C5H5+ 1 65.0386 -0.92
67.0416 C4H5N+ 1 67.0417 -1.14
67.0542 C5H7+ 1 67.0542 -0.84
68.0494 C4H6N+ 1 68.0495 -1.14
77.0382 C6H5+ 1 77.0386 -4.29
78.0463 C6H6+ 1 78.0464 -1.33
79.0542 C6H7+ 1 79.0542 -0.96
80.0494 C5H6N+ 1 80.0495 -0.93
81.0572 C5H7N+ 1 81.0573 -0.96
82.0651 C5H8N+ 1 82.0651 -0.44
83.049 C3H5N3+ 1 83.0478 14.36
91.0542 C7H7+ 1 91.0542 -0.67
92.0494 C6H6N+ 1 92.0495 -0.86
93.0335 C4H3N3+ 1 93.0321 14.33
93.0573 C6H7N+ 1 93.0573 -0.25
94.0651 C6H8N+ 1 94.0651 -0.39
95.049 C4H5N3+ 1 95.0478 13.11
104.0495 C7H6N+ 1 104.0495 -0.04
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0651 C7H8N+ 1 106.0651 -0.61
107.0491 C5H5N3+ 1 107.0478 11.89
107.0729 C7H9N+ 1 107.073 -0.84
108.0569 C5H6N3+ 1 108.0556 12.25
108.0807 C7H10N+ 1 108.0808 -0.58
109.0647 C5H7N3+ 1 109.0634 11.69
118.0525 C7H6N2+ 1 118.0525 -0.74
119.0604 C7H7N2+ 1 119.0604 -0.19
120.0684 C7H8N2+ 1 120.0682 1.68
120.0808 C8H10N+ 1 120.0808 -0.12
121.0759 C7H9N2+ 1 121.076 -0.82
122.0836 C7H10N2+ 1 122.0838 -1.97
123.0802 C6H9N3+ 1 123.0791 9.13
133.0759 C8H9N2+ 1 133.076 -0.81
134.0712 C7H8N3+ 1 134.0713 -0.19
165.0699 C13H9+ 1 165.0699 0.23
166.0777 C13H10+ 1 166.0777 0.25
167.0728 C12H9N+ 1 167.073 -0.64
168.0804 C12H10N+ 1 168.0808 -2.25
182.0838 C12H10N2+ 1 182.0838 -0.02
182.0964 C13H12N+ 1 182.0964 -0.04
183.1043 C13H13N+ 1 183.1043 0.15
184.0992 C12H12N2+ 1 184.0995 -1.39
192.0807 C14H10N+ 1 192.0808 -0.64
194.0837 C13H10N2+ 1 194.0838 -0.81
195.0918 C13H11N2+ 1 195.0917 0.62
196.0873 C12H10N3+ 1 196.0869 2.13
196.1131 C14H14N+ 1 196.1121 5.45
197.1079 C13H13N2+ 1 197.1073 3.06
197.1196 C14H15N+ 1 197.1199 -1.52
198.1146 C13H14N2+ 1 198.1151 -2.79
199.1229 C13H15N2+ 1 199.123 -0.53
208.0995 C14H12N2+ 1 208.0995 -0.06
209.1072 C14H13N2+ 1 209.1073 -0.76
210.1023 C13H12N3+ 1 210.1026 -1.45
210.1148 C14H14N2+ 1 210.1151 -1.53
211.1103 C13H13N3+ 1 211.1104 -0.54
224.1182 C14H14N3+ 1 224.1182 0.1
225.126 C14H15N3+ 1 225.126 -0.35
226.1337 C14H16N3+ 1 226.1339 -0.93
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.0385 22994.9 3
54.0339 8119.2 1
55.0542 27395.1 4
65.0385 358437.9 58
67.0416 49604 8
67.0542 62313.1 10
68.0494 18416.6 3
77.0382 30082.3 4
78.0463 16118.1 2
79.0542 862052.6 140
80.0494 46299.8 7
81.0572 17195.4 2
82.0651 159939.4 26
83.049 10495.3 1
91.0542 6125826.5 999
92.0494 87716.4 14
93.0335 40228.2 6
93.0573 36915.6 6
94.0651 330579.5 53
95.049 82761 13
104.0495 14125.1 2
105.0447 40886.7 6
106.0651 3847722 627
107.0491 238876.4 38
107.0729 563971.9 91
108.0569 47300.2 7
108.0807 121512.4 19
109.0647 1351586.4 220
118.0525 49083.2 8
119.0604 906320.8 147
120.0684 25671.7 4
120.0808 513342.4 83
121.0759 4858033.5 792
122.0836 78695.9 12
123.0802 22775.8 3
133.0759 2313131.2 377
134.0712 90645 14
165.0699 14174.5 2
166.0777 14637.6 2
167.0728 17477.8 2
168.0804 11093.9 1
182.0838 6428.4 1
182.0964 92216.3 15
183.1043 56060.9 9
184.0992 50007.8 8
192.0807 15105.3 2
194.0837 92309.1 15
195.0918 37595.2 6
196.0873 34541.3 5
196.1131 7196.4 1
197.1079 10659.8 1
197.1196 70272.1 11
198.1146 8931.6 1
199.1229 70582.9 11
208.0995 10300.6 1
209.1072 679896.8 110
210.1023 69244.9 11
210.1148 31018.1 5
211.1103 137349 22
224.1182 24226.2 3
225.126 12688.3 2
226.1337 1342182.6 218
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