ACCESSION: MSBNK-LCSB-LU014604
RECORD_TITLE: 4-Methoxyaniline; 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 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 2037
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2035
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.938 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5150218.1875
MS$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$SPLASH: splash10-006x-9500000000-8823e40b6e33cae08780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.8
55.0178 C3H3O+ 1 55.0178 -0.1
63.023 C5H3+ 1 63.0229 0.72
65.0385 C5H5+ 1 65.0386 -0.88
66.0463 C5H6+ 1 66.0464 -1.21
67.0542 C5H7+ 1 67.0542 -0.28
68.0495 C4H6N+ 1 68.0495 -0.34
77.0384 C6H5+ 1 77.0386 -2.52
79.0541 C6H7+ 1 79.0542 -1.03
80.0494 C5H6N+ 1 80.0495 -0.98
81.0573 C5H7N+ 1 81.0573 -0.24
82.0412 C5H6O+ 1 82.0413 -1.12
92.0257 C6H4O+ 1 92.0257 0.22
92.0495 C6H6N+ 1 92.0495 -0.01
93.0573 C6H7N+ 1 93.0573 0.1
94.0652 C6H8N+ 1 94.0651 0.29
95.0491 C6H7O+ 1 95.0491 -0.27
96.0444 C5H6NO+ 1 96.0444 -0.05
96.0807 C6H10N+ 1 96.0808 -1.17
97.0649 C6H9O+ 1 97.0648 0.74
107.0492 C7H7O+ 1 107.0491 0.38
108.0443 C6H6NO+ 1 108.0444 -0.69
108.057 C7H8O+ 1 108.057 0.27
109.0522 C6H7NO+ 1 109.0522 0.12
110.06 C6H8NO+ 1 110.06 -0.25
123.0678 C7H9NO+ 1 123.0679 -0.18
124.0757 C7H10NO+ 1 124.0757 -0.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 35508.7 22
55.0178 2542.3 1
63.023 3064.8 1
65.0385 76124.7 48
66.0463 10542.6 6
67.0542 2817.3 1
68.0495 3901.1 2
77.0384 9213.9 5
79.0541 28600.6 18
80.0494 45779.2 29
81.0573 255273.3 163
82.0412 3907.3 2
92.0257 89288.6 57
92.0495 740430.1 474
93.0573 1558675 999
94.0652 34286.5 21
95.0491 120225.9 77
96.0444 17457.8 11
96.0807 4380.7 2
97.0649 16247 10
107.0492 5959.5 3
108.0443 22955.6 14
108.057 3322.8 2
109.0522 563606.8 361
110.06 59011.7 37
123.0678 68897.4 44
124.0757 1266272.1 811
//
