ACCESSION: MSBNK-Eawag-EQ033004
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-2477883d7e28805f6043
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  67.0542 C5H7+ 1 67.0542 -0.1
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0699 C6H9+ 1 81.0699 -0.33
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0699 C7H9+ 1 93.0699 0.14
  94.0652 C6H8N+ 1 94.0651 1
  95.0492 C6H7O+ 1 95.0491 0.62
  95.0855 C7H11+ 1 95.0855 0.14
  103.0542 C8H7+ 1 103.0542 0.13
  105.0699 C8H9+ 1 105.0699 0.51
  106.0651 C7H8N+ 1 106.0651 0.14
  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 0.04
  121.0648 C8H9O+ 1 121.0648 -0.01
  121.0886 C8H11N+ 1 121.0886 -0.01
  122.0965 C8H12N+ 1 122.0964 0.2
  123.0804 C8H11O+ 1 123.0804 -0.01
  130.0653 C9H8N+ 1 130.0651 1.42
  131.073 C9H9N+ 1 131.073 0.38
  132.0808 C9H10N+ 1 132.0808 0.26
  133.076 C8H9N2+ 1 133.076 0.11
  135.0679 C8H9NO+ 1 135.0679 0.4
  148.0758 C9H10NO+ 1 148.0757 0.94
  150.0914 C9H12NO+ 1 150.0913 0.4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0386 903453.9 1
  67.0542 2333059 5
  77.0384 2990110.2 6
  79.0542 25780540 56
  81.0699 1597858.8 3
  91.0542 2457567.8 5
  93.0699 804452.8 1
  94.0652 925031.9 2
  95.0492 2619078 5
  95.0855 14491981 32
  103.0542 12929287 28
  105.0699 220726736 487
  106.0651 16393970 36
  107.0729 452206080 999
  108.0569 5023332.5 11
  115.0542 1946325.8 4
  117.0573 82147776 181
  120.0808 2404136.2 5
  121.0648 2417998.2 5
  121.0886 1987035.2 4
  122.0965 111794080 246
  123.0804 132404408 292
  130.0653 1170540.6 2
  131.073 1524799.9 3
  132.0808 137585952 303
  133.076 19864746 43
  135.0679 3059028.2 6
  148.0758 807880.8 1
  150.0914 94126272 207
//