ACCESSION: MSBNK-Eawag-EQ033006
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-1900000000-930ab2eb39482b93e23a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.11
53.0386 C4H5+ 1 53.0386 0.44
55.0543 C4H7+ 1 55.0542 0.97
65.0385 C5H5+ 1 65.0386 -1.33
66.0464 C5H6+ 1 66.0464 -0.33
67.0542 C5H7+ 1 67.0542 0.2
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.69
80.0621 C6H8+ 1 80.0621 0.6
81.0335 C5H5O+ 1 81.0335 0.11
81.0699 C6H9+ 1 81.0699 -0.08
89.0385 C7H5+ 1 89.0386 -0.97
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.7
93.0574 C6H7N+ 1 93.0573 0.75
93.07 C7H9+ 1 93.0699 1.22
94.0652 C6H8N+ 1 94.0651 0.68
95.0492 C6H7O+ 1 95.0491 0.62
95.0855 C7H11+ 1 95.0855 0.24
103.0543 C8H7+ 1 103.0542 0.61
104.062 C8H8+ 1 104.0621 -0.11
105.0448 C6H5N2+ 1 105.0447 1
105.07 C8H9+ 1 105.0699 0.98
106.0652 C7H8N+ 1 106.0651 0.61
107.0729 C7H9N+ 1 107.073 -0.1
108.0569 C7H8O+ 1 108.057 -0.34
115.0542 C9H7+ 1 115.0542 -0.06
117.0573 C8H7N+ 1 117.0573 0.34
120.0808 C8H10N+ 1 120.0808 0.04
121.0648 C8H9O+ 1 121.0648 0.15
121.0887 C8H11N+ 1 121.0886 0.41
122.0965 C8H12N+ 1 122.0964 0.53
123.0805 C8H11O+ 1 123.0804 0.15
130.0655 C9H8N+ 1 130.0651 3.03
131.0731 C9H9N+ 1 131.073 0.99
132.0809 C9H10N+ 1 132.0808 0.64
133.0761 C8H9N2+ 1 133.076 0.42
135.068 C8H9NO+ 1 135.0679 1.07
150.0914 C9H12NO+ 1 150.0913 0.13
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 832498.2 1
51.0229 842516.1 1
53.0386 6137834 13
55.0543 1789259.8 3
65.0385 1724800.5 3
66.0464 544227.9 1
67.0542 7666230.5 16
77.0385 18834300 41
79.0542 90204736 197
80.0494 770409.8 1
80.0621 1576281.4 3
81.0335 681647.7 1
81.0699 887717.6 1
89.0385 1004558.6 2
90.0464 3139660.8 6
91.0543 5011874.5 10
93.0574 617094 1
93.07 1994873.2 4
94.0652 948347.2 2
95.0492 29924876 65
95.0855 9515616 20
103.0543 48938836 107
104.062 692018.1 1
105.0448 14485119 31
105.07 117246808 256
106.0652 190763872 417
107.0729 455956960 999
108.0569 14160450 31
115.0542 827396.8 1
117.0573 49977820 109
120.0808 3502066.8 7
121.0648 2836809.2 6
121.0887 1757770.4 3
122.0965 11594967 25
123.0805 17430376 38
130.0655 1120217.8 2
131.0731 989815.9 2
132.0809 7740994.5 16
133.0761 4067003 8
135.068 580841.9 1
150.0914 2184561 4
//
