ACCESSION: MSBNK-Athens_Univ-AU383002
RECORD_TITLE: 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3830
CH$NAME: 2,4-dimethylphenylformamid
CH$NAME: N-(2,4-dimethylphenyl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11NO
CH$EXACT_MASS: 149.084064
CH$SMILES: CC1=CC(C)=C(NC=O)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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.0904
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0fl0-0900000000-375d680681bd4365f4e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0646 C7H8N+ 1 106.0651 -4.86
107.0721 C7H9N+ 1 107.073 -8.07
114.0913 C6H12NO+ 1 114.0913 -0.2
115.0538 C9H7+ 1 115.0542 -3.59
117.0566 C8H7N+ 1 117.0573 -5.97
118.0599 C3H8N3O2+ 1 118.0611 -9.93
120.08 C8H10N+ 1 120.0808 -6.09
121.0638 C8H9O+ 1 121.0648 -7.99
121.088 C8H11N+ 1 121.0886 -4.77
122.0958 C8H12N+ 1 122.0964 -5.46
123.0796 C8H11O+ 1 123.0804 -6.56
130.0643 C9H8N+ 1 130.0651 -6.47
131.0716 C9H9N+ 1 131.073 -10.25
132.0801 C9H10N+ 1 132.0808 -5.03
133.0833 C8[13]CH10N+ 1 133.0839 -4.51
135.0669 C8H9NO+ 1 135.0679 -7.1
148.0741 C9H10NO+ 1 148.0757 -10.52
150.0903 C9H12NO+ 1 150.0913 -6.64
151.0934 C8[13]CH12NO+ 1 151.0945 -7.28
152.0965 C7[13]CH12NO+ 1 152.097 -3.29
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
106.0646 1436 21
107.0721 1312 20
114.0913 516 7
115.0538 328 5
117.0566 20248 308
118.0599 1852 28
120.08 1728 26
121.0638 1376 20
121.088 1188 18
122.0958 32096 489
123.0796 33848 516
130.0643 964 14
131.0716 1016 15
132.0801 43120 657
133.0833 4824 73
135.0669 2248 34
148.0741 524 7
150.0903 65492 999
151.0934 5320 81
152.0965 388 5
//
