ACCESSION: MSBNK-Eawag-EQ333705
RECORD_TITLE: N-ethyl-4-methoxybenzamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3337
CH$NAME: N-ethyl-4-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: O=C(c1ccc(OC)cc1)NCC
CH$IUPAC: InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
CH$LINK: CAS
7403-41-0
CH$LINK: PUBCHEM
CID:81897
CH$LINK: INCHIKEY
KIOWCVBPJXEJLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
73905
CH$LINK: COMPTOX
DTXSID30224838
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-4900000000-951699291d725c222fa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
63.0228 C5H3+ 1 63.0229 -1.85
65.0385 C5H5+ 1 65.0386 -0.87
66.0464 C5H6+ 1 66.0464 0.43
68.0256 C4H4O+ 1 68.0257 -1.12
68.997 C3HO2+ 1 68.9971 -1.97
72.0443 C3H6NO+ 1 72.0444 -1.25
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 -0.72
81.0334 C5H5O+ 1 81.0335 -1.25
81.0698 C6H9+ 1 81.0699 -1.07
91.054 C7H7+ 1 91.0542 -2.05
92.0255 C6H4O+ 1 92.0257 -1.37
94.0412 C6H6O+ 1 94.0413 -1.13
95.049 C6H7O+ 1 95.0491 -1.17
105.0446 C6H5N2+ 1 105.0447 -0.9
107.049 C7H7O+ 1 107.0491 -0.95
109.0647 C7H9O+ 1 109.0648 -1.02
111.044 C6H7O2+ 1 111.0441 -0.86
119.0364 C7H5NO+ 1 119.0366 -1.22
125.0596 C7H9O2+ 1 125.0597 -1.01
134.06 C8H8NO+ 1 134.06 -0.15
135.044 C8H7O2+ 1 135.0441 -0.56
135.0547 C7H7N2O+ 1 135.0553 -4.66
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 4874527 11
63.0228 823815.8 1
65.0385 1436992.4 3
66.0464 679289.6 1
68.0256 798526.9 1
68.997 473893.8 1
72.0443 16932024 39
77.0385 35706076 83
79.0542 25987532 60
81.0334 3183389.2 7
81.0698 2232794 5
91.054 1618906.6 3
92.0255 51256928 119
94.0412 57992464 135
95.049 103254520 241
105.0446 47825832 111
107.049 15404460 36
109.0647 25089862 58
111.044 562929.1 1
119.0364 1531657 3
125.0596 77824592 182
134.06 10178447 23
135.044 427167008 999
135.0547 74198416 173
//
