ACCESSION: MSBNK-Eawag-EQ033008
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 330
CH$NAME: N-(2,4-dimethylphenyl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11NO
CH$EXACT_MASS: 149.08406
CH$SMILES: CC1=C(NC([H])=O)C=CC(C)=C1
CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)
CH$LINK: CAS
60397-77-5
CH$LINK: PUBCHEM
CID:92363
CH$LINK: INCHIKEY
JOFDPSBOUCXJCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83385
CH$LINK: COMPTOX
DTXSID6037697
AC$INSTRUMENT: Q Exactive Plus 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 150 (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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 150.0913
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-0a4i-6900000000-752187798e51ef488f0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
53.0386 C4H5+ 1 53.0386 0.63
54.0338 C3H4N+ 1 54.0338 0.27
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.61
63.0229 C5H3+ 1 63.0229 0.06
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0416 C4H5N+ 1 67.0417 -0.16
67.0543 C5H7+ 1 67.0542 0.5
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 0.19
78.0464 C6H6+ 1 78.0464 0.36
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.32
80.062 C6H8+ 1 80.0621 -0.4
81.0335 C5H5O+ 1 81.0335 0.23
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.59
94.0414 C6H6O+ 1 94.0413 0.89
95.0492 C6H7O+ 1 95.0491 0.41
96.0444 C5H6NO+ 1 96.0444 0
102.0465 C8H6+ 1 102.0464 0.87
103.0542 C8H7+ 1 103.0542 0.23
104.0494 C7H6N+ 1 104.0495 -1.11
104.0621 C8H8+ 1 104.0621 0.37
105.0448 C6H5N2+ 1 105.0447 0.91
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.23
107.0491 C7H7O+ 1 107.0491 0.08
107.073 C7H9N+ 1 107.073 -0.01
108.057 C7H8O+ 1 108.057 -0.15
117.0574 C8H7N+ 1 117.0573 0.76
120.0808 C8H10N+ 1 120.0808 0.12
130.0652 C9H8N+ 1 130.0651 0.73
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 11141493 28
51.023 11802717 30
53.0386 22065620 57
54.0338 861312.9 2
55.0179 1781042.6 4
55.0543 1369943.9 3
63.0229 2533042.8 6
64.0308 1448643.8 3
65.0386 10760916 27
66.0464 3395784.2 8
67.0416 2326641.2 6
67.0543 2491516.2 6
77.0386 53421976 138
78.0338 1938751.5 5
78.0464 3215923.8 8
79.0542 80280880 207
80.0494 9435196 24
80.062 1789181.2 4
81.0335 1953639.5 5
89.0386 26126832 67
90.0465 14433427 37
91.0543 7835570 20
92.0495 2095612.9 5
94.0414 1277771 3
95.0492 82230816 212
96.0444 2903170.5 7
102.0465 1519222.5 3
103.0542 12535838 32
104.0494 820059.1 2
104.0621 812169.8 2
105.0448 41635008 107
105.0699 2860089.2 7
106.0652 386059904 999
107.0491 7175855 18
107.073 31521050 81
108.057 1693936.9 4
117.0574 6624646.5 17
120.0808 1878269 4
130.0652 658253.9 1
//
