ACCESSION: MSBNK-Eawag-EQ033007
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-3900000000-70f4a4bf406cbc2ac709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.63
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 0.97
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.58
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 0.35
77.0386 C6H5+ 1 77.0386 -0.35
78.0337 C5H4N+ 1 78.0338 -1.1
78.0465 C6H6+ 1 78.0464 0.88
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.32
80.062 C6H8+ 1 80.0621 -0.15
81.0335 C5H5O+ 1 81.0335 0.48
81.0573 C5H7N+ 1 81.0573 -0.5
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.48
93.07 C7H9+ 1 93.0699 1.22
94.0415 C6H6O+ 1 94.0413 1.64
94.0652 C6H8N+ 1 94.0651 0.47
95.0492 C6H7O+ 1 95.0491 0.62
96.0444 C5H6NO+ 1 96.0444 -0.11
102.0466 C8H6+ 1 102.0464 1.55
103.0543 C8H7+ 1 103.0542 0.52
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 1
105.07 C8H9+ 1 105.0699 0.79
106.0652 C7H8N+ 1 106.0651 0.42
107.0729 C7H9N+ 1 107.073 -0.1
108.057 C7H8O+ 1 108.057 -0.15
117.0573 C8H7N+ 1 117.0573 0.42
120.0808 C8H10N+ 1 120.0808 -0.13
121.0647 C8H9O+ 1 121.0648 -0.67
123.0804 C8H11O+ 1 123.0804 -0.17
130.0654 C9H8N+ 1 130.0651 2.49
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 3942809.5 8
51.0229 2849651.5 6
53.0386 15431441 35
55.0178 955499.6 2
55.0543 2018460.8 4
63.0229 707328.6 1
65.0386 6312533.5 14
66.0464 2321547.8 5
67.0416 587855.9 1
67.0542 4562515.5 10
77.0386 44150852 100
78.0337 512204 1
78.0465 1149237.1 2
79.0542 87676352 199
80.0494 4166615.8 9
80.062 3281460 7
81.0335 2094542 4
81.0573 826237.1 1
89.0386 8645694 19
90.0465 13786628 31
91.0543 7595725 17
92.0495 1306585.1 2
93.07 1213262.4 2
94.0415 750285.8 1
94.0652 562480.2 1
95.0492 65219776 148
96.0444 846648.8 1
102.0466 1134867.8 2
103.0543 38264964 87
104.0621 1562657.9 3
105.0448 30757596 70
105.07 23155638 52
106.0652 438891904 999
107.0729 164091664 373
108.057 8781818 19
117.0573 22492516 51
120.0808 2789819.2 6
121.0647 1273968.5 2
123.0804 1129092.2 2
130.0654 1144029 2
//
