ACCESSION: MSBNK-Eawag-EQ033005
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$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-0900000000-384d97c2d49ff375ceac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
55.0543 C4H7+ 1 55.0542 0.61
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 0.2
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.69
81.0699 C6H9+ 1 81.0699 0.04
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.47
94.0651 C6H8N+ 1 94.0651 -0.38
95.0492 C6H7O+ 1 95.0491 0.51
95.0855 C7H11+ 1 95.0855 0.24
103.0543 C8H7+ 1 103.0542 0.32
105.07 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.42
107.0729 C7H9N+ 1 107.073 -0.19
108.0569 C7H8O+ 1 108.057 -0.34
115.0542 C9H7+ 1 115.0542 0.12
117.0573 C8H7N+ 1 117.0573 0.17
120.0808 C8H10N+ 1 120.0808 0.29
121.0647 C8H9O+ 1 121.0648 -0.84
121.0887 C8H11N+ 1 121.0886 0.41
122.0965 C8H12N+ 1 122.0964 0.2
123.0804 C8H11O+ 1 123.0804 -0.01
130.0651 C9H8N+ 1 130.0651 0.11
131.073 C9H9N+ 1 131.073 0.76
132.0808 C9H10N+ 1 132.0808 0.26
133.0761 C8H9N2+ 1 133.076 0.19
135.068 C8H9NO+ 1 135.0679 0.77
150.0914 C9H12NO+ 1 150.0913 0.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0386 2603846.2 5
55.0543 780444.3 1
65.0386 607022.1 1
67.0542 5284023 10
77.0385 7707994.5 15
79.0542 55937976 110
80.0494 624684.8 1
81.0699 980395.7 1
90.0464 933692.6 1
91.0543 3154361.8 6
93.0699 1762726 3
94.0651 1235632.1 2
95.0492 10468783 20
95.0855 13611690 26
103.0543 31071318 61
105.07 177920656 352
106.0652 64012568 126
107.0729 503823392 999
108.0569 11220606 22
115.0542 1337582.2 2
117.0573 68665072 136
120.0808 2767666 5
121.0647 2369134 4
121.0887 2406785.8 4
122.0965 39353252 78
123.0804 53769612 106
130.0651 1073466.4 2
131.073 1623260.2 3
132.0808 36511940 72
133.0761 11041537 21
135.068 1848841.9 3
150.0914 11465811 22
//
