ACCESSION: MSBNK-LCSB-LU131304
RECORD_TITLE: 4-Aminoazobenzene; 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 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 8978
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8977
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 20342976.25
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: splash10-0002-9200000000-cd3d8b6e5572c59711f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.52
51.0229 C4H3+ 1 51.0229 -0.97
53.0386 C4H5+ 1 53.0386 0.12
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 -0.84
68.0495 C4H6N+ 1 68.0495 -0.35
77.0385 C6H5+ 1 77.0386 -0.72
79.0541 C6H7+ 1 79.0542 -1.73
81.0699 C6H9+ 1 81.0699 -0.15
91.0543 C7H7+ 1 91.0542 1.34
92.0495 C6H6N+ 1 92.0495 -0.11
93.0573 C6H7N+ 1 93.0573 0.24
94.0414 C4H4N3+ 1 94.04 14.68
94.0652 C6H8N+ 1 94.0651 1.23
95.0491 C4H5N3+ 1 95.0478 13.76
105.0447 C6H5N2+ 1 105.0447 -0.12
106.0525 C6H6N2+ 1 106.0525 0
106.065 C7H8N+ 1 106.0651 -1.18
107.0492 C5H5N3+ 1 107.0478 13.11
107.0606 C6H7N2+ 1 107.0604 2.1
107.0732 C7H9N+ 1 107.073 2.22
109.0648 C5H7N3+ 1 109.0634 12.39
128.0621 C10H8+ 1 128.0621 0.07
152.062 C12H8+ 1 152.0621 -0.31
153.0698 C12H9+ 1 153.0699 -0.58
154.0652 C11H8N+ 1 154.0651 0.55
169.0884 C12H11N+ 1 169.0886 -1.14
181.0759 C12H9N2+ 1 181.076 -0.46
198.1025 C12H12N3+ 1 198.1026 -0.15
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0152 14231.4 1
51.0229 20622 2
53.0386 2480985.8 315
65.0385 213170.1 27
67.0542 14170.8 1
68.0495 23881.3 3
77.0385 1019185.3 129
79.0541 22305.7 2
81.0699 34366.3 4
91.0543 11754.5 1
92.0495 357180 45
93.0573 353922.5 45
94.0414 266134.6 33
94.0652 15503.8 1
95.0491 7845727.5 999
105.0447 3225232.5 410
106.0525 90492.9 11
106.065 18369.3 2
107.0492 11772.3 1
107.0606 18660.5 2
107.0732 8767.9 1
109.0648 85888.7 10
128.0621 20750 2
152.062 76005.6 9
153.0698 18972.9 2
154.0652 9491.9 1
169.0884 44197.5 5
181.0759 18169.2 2
198.1025 162891.9 20
//
