ACCESSION: MSBNK-LCSB-LU074505
RECORD_TITLE: 2-Methoxy-5-methylaniline; 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 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 5203
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5201
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 16689814.53125
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-2900000000-67a59d7e5022a00ff964
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.8
55.0178 C3H3O+ 1 55.0178 -0.24
65.0385 C5H5+ 1 65.0386 -0.42
66.0463 C5H6+ 1 66.0464 -0.98
67.0416 C4H5N+ 1 67.0417 -0.35
77.0384 C6H5+ 1 77.0386 -1.92
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.45
80.0494 C5H6N+ 1 80.0495 -0.69
80.062 C6H8+ 1 80.0621 -0.92
86.0035 C6N+ 1 86.0025 11.58
89.0385 C7H5+ 1 89.0386 -0.74
91.0416 C6H5N+ 1 91.0417 -1.05
91.0543 C7H7+ 1 91.0542 0.68
93.0573 C6H7N+ 1 93.0573 0.43
93.0701 C7H9+ 1 93.0699 2.04
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 0.05
95.0729 C6H9N+ 1 95.073 -0.17
96.0444 C5H6NO+ 1 96.0444 0.11
104.0495 C7H6N+ 1 104.0495 0.21
105.0573 C7H7N+ 1 105.0573 0.47
106.0413 C7H6O+ 1 106.0413 0.27
106.0651 C7H8N+ 1 106.0651 -0.07
107.0491 C7H7O+ 1 107.0491 -0.33
107.0729 C7H9N+ 1 107.073 -0.24
108.0444 C6H6NO+ 1 108.0444 -0.34
121.0646 C8H9O+ 1 121.0648 -1.59
122.0601 C7H8NO+ 1 122.06 0.73
123.0678 C7H9NO+ 1 123.0679 -0.55
138.0914 C8H12NO+ 1 138.0913 0.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0386 63895.3 9
55.0178 6824.9 1
65.0385 8607 1
66.0463 11282 1
67.0416 14273.5 2
77.0384 30980.9 4
78.0464 655592.8 98
79.0542 646497.2 96
80.0494 109395.4 16
80.062 12334.1 1
86.0035 10403 1
89.0385 12296.7 1
91.0416 10674.7 1
91.0543 17637.8 2
93.0573 15614.4 2
93.0701 7032.9 1
94.0651 310541.6 46
95.0491 194541.6 29
95.0729 97730.2 14
96.0444 19227.8 2
104.0495 22326.4 3
105.0573 27047.6 4
106.0413 276924.3 41
106.0651 1011503.3 151
107.0491 93485.4 13
107.0729 131896.4 19
108.0444 168800.7 25
121.0646 8661.5 1
122.0601 1020806.7 152
123.0678 6673307 999
138.0914 154131.2 23
//
