ACCESSION: MSBNK-LCSB-LU131305
RECORD_TITLE: 4-Aminoazobenzene; LC-ESI-QFT; MS2; CE: 75; 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 8961
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8959
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17268489.125
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: splash10-0002-9200000000-94eee87f3a3618a48f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.24
51.0229 C4H3+ 1 51.0229 -1.04
53.0386 C4H5+ 1 53.0386 0.48
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 0.45
67.0542 C5H7+ 1 67.0542 -0.61
68.0494 C4H6N+ 1 68.0495 -0.46
77.0386 C6H5+ 1 77.0386 -0.33
79.0417 C5H5N+ 1 79.0417 1.1
79.0542 C6H7+ 1 79.0542 -0.09
80.0493 C5H6N+ 1 80.0495 -1.88
81.0699 C6H9+ 1 81.0699 0.32
91.0542 C7H7+ 1 91.0542 -0.42
92.0495 C6H6N+ 1 92.0495 0.3
93.0574 C6H7N+ 1 93.0573 0.82
95.0491 C4H5N3+ 1 95.0478 14.16
105.0448 C6H5N2+ 1 105.0447 0.32
106.0526 C6H6N2+ 1 106.0525 0.43
106.065 C7H8N+ 1 106.0651 -0.97
107.0491 C5H5N3+ 1 107.0478 12.61
107.0602 C6H7N2+ 1 107.0604 -1.25
107.0726 C7H9N+ 1 107.073 -2.84
109.0648 C5H7N3+ 1 109.0634 12.67
128.0618 C10H8+ 1 128.0621 -1.6
152.0621 C12H8+ 1 152.0621 0.4
154.0651 C11H8N+ 1 154.0651 -0.24
168.0806 C12H10N+ 1 168.0808 -0.8
169.0888 C12H11N+ 1 169.0886 1.21
181.0759 C12H9N2+ 1 181.076 -0.54
198.1024 C12H12N3+ 1 198.1026 -0.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 26611.5 4
51.0229 28858.4 4
53.0386 2138847.2 334
65.0386 343776.1 53
66.0464 19343.9 3
67.0542 26385.6 4
68.0494 11440.6 1
77.0386 1316676 206
79.0417 30237.8 4
79.0542 24600.7 3
80.0493 9323.3 1
81.0699 30326.7 4
91.0542 10115.2 1
92.0495 245694 38
93.0574 352427.6 55
95.0491 6385167 999
105.0448 2506874.2 392
106.0526 166921.3 26
106.065 26786.2 4
107.0491 9665 1
107.0602 13077.6 2
107.0726 6424.5 1
109.0648 70652.1 11
128.0618 15709.8 2
152.0621 64814.4 10
154.0651 6863.8 1
168.0806 12607.2 1
169.0888 22951 3
181.0759 16808.5 2
198.1024 8224 1
//
