ACCESSION: MSBNK-LCSB-LU020105
RECORD_TITLE: 4-Methoxyaniline; 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 201
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2029
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.937 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6363589.203125
MS$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$SPLASH: splash10-0006-9200000000-178d6df76a14da761841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.58
53.0386 C4H5+ 1 53.0386 0.44
54.0464 C4H6+ 1 54.0464 0.66
55.0179 C3H3O+ 1 55.0178 0.96
63.0229 C5H3+ 1 63.0229 -0.11
64.0307 C5H4+ 1 64.0308 -0.83
65.0385 C5H5+ 1 65.0386 -0.52
66.0464 C5H6+ 1 66.0464 -0.68
67.0542 C5H7+ 1 67.0542 -0.37
68.0494 C4H6N+ 1 68.0495 -0.92
77.0385 C6H5+ 1 77.0386 -0.65
79.0542 C6H7+ 1 79.0542 -0.38
80.0494 C5H6N+ 1 80.0495 -0.44
81.0573 C5H7N+ 1 81.0573 -0.01
82.0412 C5H6O+ 1 82.0413 -0.94
92.0257 C6H4O+ 1 92.0257 0.35
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 -0.03
94.0651 C6H8N+ 1 94.0651 0.16
95.0491 C6H7O+ 1 95.0491 -0.16
96.0443 C5H6NO+ 1 96.0444 -0.8
96.0808 C6H10N+ 1 96.0808 0.14
97.0647 C6H9O+ 1 97.0648 -0.71
107.0492 C7H7O+ 1 107.0491 0.09
108.0444 C6H6NO+ 1 108.0444 -0.34
108.057 C7H8O+ 1 108.057 -0.08
109.0522 C6H7NO+ 1 109.0522 0.05
110.06 C6H8NO+ 1 110.06 -0.25
123.0678 C7H9NO+ 1 123.0679 -0.54
124.0757 C7H10NO+ 1 124.0757 0.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.023 4431.3 2
53.0386 80772.1 39
54.0464 4287.2 2
55.0179 5140.2 2
63.0229 9030.8 4
64.0307 9470.1 4
65.0385 191660.4 93
66.0464 27405.4 13
67.0542 8651.5 4
68.0494 6611.8 3
77.0385 33890.5 16
79.0542 41692.7 20
80.0494 146104.4 70
81.0573 547038.5 265
82.0412 4852.5 2
92.0257 317106.6 153
92.0495 611160.9 296
93.0573 2057257.1 999
94.0651 31616.8 15
95.0491 276061.7 134
96.0443 21456.5 10
96.0808 3034.8 1
97.0647 13878.1 6
107.0492 7970 3
108.0444 82010.9 39
108.057 7261.3 3
109.0522 601871.7 292
110.06 51353.3 24
123.0678 74992.9 36
124.0757 495634.5 240
//
