ACCESSION: MSBNK-LCSB-LU014606
RECORD_TITLE: 4-Methoxyaniline; LC-ESI-QFT; MS2; CE: 90; 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 146
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2036
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2031
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Methoxyaniline
CH$NAME: p-Anisidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9NO
CH$EXACT_MASS: 123.0684
CH$SMILES: COC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
CH$LINK: CAS
104-94-9
CH$LINK: CHEBI
82388
CH$LINK: KEGG
C19326
CH$LINK: PUBCHEM
CID:7732
CH$LINK: INCHIKEY
BHAAPTBBJKJZER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13869414
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 3.938 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 124.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4599702.390625
MS$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$SPLASH: splash10-0006-9100000000-707c190fc106f9d00f2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.72
53.0386 C4H5+ 1 53.0386 1.23
55.018 C3H3O+ 1 55.0178 3.02
63.0229 C5H3+ 1 63.0229 0.24
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 -0.3
66.0464 C5H6+ 1 66.0464 -0.06
67.0542 C5H7+ 1 67.0542 -0.85
68.0494 C4H6N+ 1 68.0495 -0.45
77.0385 C6H5+ 1 77.0386 -0.54
78.0338 C5H4N+ 1 78.0338 -0.77
78.0466 C6H6+ 1 78.0464 2.52
79.0542 C6H7+ 1 79.0542 -0.45
80.0495 C5H6N+ 1 80.0495 -0.31
81.0573 C5H7N+ 1 81.0573 0.04
82.0413 C5H6O+ 1 82.0413 -0.65
92.0257 C6H4O+ 1 92.0257 0.55
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 0.43
94.0651 C6H8N+ 1 94.0651 -0.77
95.0491 C6H7O+ 1 95.0491 0.05
96.0444 C5H6NO+ 1 96.0444 -0.05
97.0648 C6H9O+ 1 97.0648 0.58
108.0444 C6H6NO+ 1 108.0444 0.09
109.0523 C6H7NO+ 1 109.0522 0.33
110.0601 C6H8NO+ 1 110.06 0.16
123.0679 C7H9NO+ 1 123.0679 0.44
124.0757 C7H10NO+ 1 124.0757 0.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0152 5887.9 3
53.0386 92806.9 53
55.018 3728.6 2
63.0229 27279.1 15
64.0307 32219.4 18
65.0386 250950.2 145
66.0464 58929.3 34
67.0542 8198.1 4
68.0494 4820.7 2
77.0385 60395.5 35
78.0338 4319.8 2
78.0466 5174.6 3
79.0542 31420.8 18
80.0495 265605 154
81.0573 590744.4 343
82.0413 4978 2
92.0257 476786.9 277
92.0495 317744.2 184
93.0573 1717268.4 999
94.0651 16631.3 9
95.0491 303397.4 176
96.0444 29214.7 16
97.0648 5845.3 3
108.0444 114190 66
109.0523 369435.6 214
110.0601 22588.5 13
123.0679 35873.1 20
124.0757 121128.8 70
//
