ACCESSION: MSBNK-LCSB-LU131303
RECORD_TITLE: 4-Aminoazobenzene; 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 1313
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 8974
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8972
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Aminoazobenzene
CH$NAME: 4-phenyldiazenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N3
CH$EXACT_MASS: 197.0953
CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
CH$LINK: CAS
60-09-3
CH$LINK: CHEBI
233869
CH$LINK: PUBCHEM
CID:6051
CH$LINK: INCHIKEY
QPQKUYVSJWQSDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10447135
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 17.237 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 198.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7628708.6875
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: splash10-0002-9400000000-993b781f41e074cb1074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.17
53.0386 C4H5+ 1 53.0386 0.12
65.0385 C5H5+ 1 65.0386 -0.57
67.0543 C5H7+ 1 67.0542 0.98
68.0494 C4H6N+ 1 68.0495 -0.46
77.0385 C6H5+ 1 77.0386 -0.92
79.0542 C6H7+ 1 79.0542 -0.86
81.0699 C6H9+ 1 81.0699 0.13
91.0543 C7H7+ 1 91.0542 1.17
92.0495 C6H6N+ 1 92.0495 -0.11
93.0573 C6H7N+ 1 93.0573 0.24
94.0414 C4H4N3+ 1 94.04 14.84
94.0652 C6H8N+ 1 94.0651 0.75
95.0491 C4H5N3+ 1 95.0478 13.76
105.0447 C6H5N2+ 1 105.0447 -0.12
106.0525 C6H6N2+ 1 106.0525 0
106.0651 C7H8N+ 1 106.0651 -0.25
107.0493 C5H5N3+ 1 107.0478 13.89
107.0607 C6H7N2+ 1 107.0604 2.6
109.0648 C5H7N3+ 1 109.0634 12.18
120.0558 C6H6N3+ 1 120.0556 1.45
128.0621 C10H8+ 1 128.0621 0.66
143.0854 C11H11+ 1 143.0855 -0.61
152.0621 C12H8+ 1 152.0621 0.3
153.0699 C12H9+ 1 153.0699 0.22
169.0885 C12H11N+ 1 169.0886 -0.59
170.0965 C12H12N+ 1 170.0964 0.23
181.0761 C12H9N2+ 1 181.076 0.64
196.0869 C12H10N3+ 1 196.0869 -0.05
198.1025 C12H12N3+ 1 198.1026 -0.15
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.023 9587.9 2
53.0386 1340520 326
65.0385 35618 8
67.0543 4148.8 1
68.0494 28515.4 6
77.0385 384977.3 93
79.0542 13359.9 3
81.0699 18117.3 4
91.0543 7718.5 1
92.0495 150052 36
93.0573 148446.1 36
94.0414 148740.6 36
94.0652 8504 2
95.0491 4103217.2 999
105.0447 1783607.6 434
106.0525 10312.7 2
106.0651 8934.7 2
107.0493 6755 1
107.0607 4745.9 1
109.0648 46170.7 11
120.0558 10546 2
128.0621 7632.8 1
143.0854 4614.9 1
152.0621 28176.3 6
153.0699 32787.7 7
169.0885 33337.2 8
170.0965 6433.4 1
181.0761 12379.5 3
196.0869 8045.9 1
198.1025 1006804.1 245
//
