ACCESSION: MSBNK-Eawag-EQ033009
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0a6r-9500000000-beab88d876aa2518a922
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
52.0308 C4H4+ 1 52.0308 0.55
53.0386 C4H5+ 1 53.0386 0.63
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 1.07
55.0542 C4H7+ 1 55.0542 0.24
56.0496 C3H6N+ 1 56.0495 1.33
63.0229 C5H3+ 1 63.0229 0.21
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 1 67.0542 0.35
67.9893 C3O2+ 1 67.9893 -0.3
68.0495 C4H6N+ 1 68.0495 0.36
75.0229 C6H3+ 1 75.0229 -0.09
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 0.19
78.0465 C6H6+ 1 78.0464 0.75
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.32
80.062 C6H8+ 1 80.0621 -0.9
81.0335 C5H5O+ 1 81.0335 -0.14
81.0573 C5H7N+ 1 81.0573 0.36
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.37
92.0495 C6H6N+ 1 92.0495 0.37
93.0573 C6H7N+ 1 93.0573 0.32
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.41
96.0444 C5H6NO+ 1 96.0444 0.41
102.0464 C8H6+ 1 102.0464 -0.21
103.0543 C8H7+ 1 103.0542 0.42
104.0494 C7H6N+ 1 104.0495 -0.25
105.0448 C6H5N2+ 1 105.0447 0.72
106.0652 C7H8N+ 1 106.0651 0.32
107.0491 C7H7O+ 1 107.0491 -0.01
107.073 C7H9N+ 1 107.073 -0.01
108.0569 C7H8O+ 1 108.057 -0.8
109.065 C7H9O+ 1 109.0648 2.28
117.0572 C8H7N+ 1 117.0573 -0.52
118.0652 C8H8N+ 1 118.0651 0.29
120.0808 C8H10N+ 1 120.0808 -0.05
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
50.0151 22682272 125
51.023 31095172 171
52.0308 495731.9 2
53.0386 22832854 125
54.0338 2498407.5 13
55.0179 797590.9 4
55.0542 758055.6 4
56.0496 193477.2 1
63.0229 10055292 55
64.0308 2553841.2 14
65.0386 11739726 64
66.0338 915865.4 5
66.0464 3944929.8 21
67.0417 7130517.5 39
67.0542 1141014.2 6
67.9893 252385.6 1
68.0495 631282.4 3
75.0229 1198698.1 6
77.0386 47718304 263
78.0338 2826140.8 15
78.0465 3708596.8 20
79.0542 65207892 359
80.0494 12703676 70
80.062 671743.1 3
81.0335 2904843.5 16
81.0573 294263.1 1
89.0386 37101436 204
90.0465 6562806.5 36
91.0543 5401309.5 29
92.0495 1420560.6 7
93.0573 275684.6 1
94.0414 1314181.4 7
95.0492 76662568 422
96.0444 3257121 17
102.0464 768080.4 4
103.0543 4280328.5 23
104.0494 895841.3 4
105.0448 42230884 232
106.0652 181149856 999
107.0491 4230129 23
107.073 3795772.5 20
108.0569 201598.7 1
109.065 194698.5 1
117.0572 656896.8 3
118.0652 187510.5 1
120.0808 635416.1 3
//
