ACCESSION: MSBNK-LCSB-LU074506
RECORD_TITLE: 2-Methoxy-5-methylaniline; 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 745
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 5197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5194
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Methoxy-5-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11NO
CH$EXACT_MASS: 137.0841
CH$SMILES: COC1=CC=C(C)C=C1N
CH$IUPAC: InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3
CH$LINK: CAS
120-71-8
CH$LINK: CHEBI
82307
CH$LINK: KEGG
C19216
CH$LINK: PUBCHEM
CID:8445
CH$LINK: INCHIKEY
WXWCDTXEKCVRRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13869579
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 9.930 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 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12841599.3125
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: splash10-00di-4900000000-20282f893fa9d2ab5390
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.83
52.0308 C4H4+ 1 52.0308 0.26
53.0386 C4H5+ 1 53.0386 1.16
54.0339 C3H4N+ 1 54.0338 0.59
55.0179 C3H3O+ 1 55.0178 1.49
65.0385 C5H5+ 1 65.0386 -1.35
66.0464 C5H6+ 1 66.0464 -0.52
67.0416 C4H5N+ 1 67.0417 -0.35
67.0542 C5H7+ 1 67.0542 0.18
77.0385 C6H5+ 1 77.0386 -0.64
78.0464 C6H6+ 1 78.0464 -0.22
79.0542 C6H7+ 1 79.0542 -0.45
80.0494 C5H6N+ 1 80.0495 -0.6
80.0622 C6H8+ 1 80.0621 1.37
81.0334 C5H5O+ 1 81.0335 -0.64
86.0036 C6N+ 1 86.0025 12.55
89.0386 C7H5+ 1 89.0386 -0.14
91.0416 C6H5N+ 1 91.0417 -0.46
91.0543 C7H7+ 1 91.0542 0.93
93.0573 C6H7N+ 1 93.0573 0.35
94.0652 C6H8N+ 1 94.0651 0.29
95.0492 C6H7O+ 1 95.0491 0.13
95.0729 C6H9N+ 1 95.073 -0.17
96.0444 C5H6NO+ 1 96.0444 -0.13
104.0495 C7H6N+ 1 104.0495 0.36
105.0336 C7H5O+ 1 105.0335 1.03
105.0574 C7H7N+ 1 105.0573 0.97
106.0414 C7H6O+ 1 106.0413 0.7
106.0651 C7H8N+ 1 106.0651 0.07
107.0491 C7H7O+ 1 107.0491 -0.05
107.0729 C7H9N+ 1 107.073 -0.17
108.0444 C6H6NO+ 1 108.0444 -0.13
122.0601 C7H8NO+ 1 122.06 0.48
123.0678 C7H9NO+ 1 123.0679 -0.43
138.0914 C8H12NO+ 1 138.0913 0.09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.023 4392 1
52.0308 5615.1 1
53.0386 148520 37
54.0339 6695.6 1
55.0179 7593.4 1
65.0385 20391.7 5
66.0464 22447.2 5
67.0416 30402.4 7
67.0542 16408.8 4
77.0385 57430.8 14
78.0464 1535734.2 388
79.0542 742068.2 187
80.0494 230798.5 58
80.0622 13448.1 3
81.0334 16224.7 4
86.0036 10338.8 2
89.0386 29023.4 7
91.0416 24481.5 6
91.0543 22177.4 5
93.0573 34957.6 8
94.0652 525015.9 132
95.0492 454469.3 115
95.0729 89954.9 22
96.0444 38713 9
104.0495 65399.6 16
105.0336 23098.7 5
105.0574 39503.7 9
106.0414 341209.4 86
106.0651 1116012.2 282
107.0491 147063.6 37
107.0729 99015.7 25
108.0444 216300.1 54
122.0601 1858892.9 470
123.0678 3947054.8 999
138.0914 24622.1 6
//
