ACCESSION: MSBNK-Eawag-EQ033001
RECORD_TITLE: N-(2,4-dimethylphenyl)formamide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-1a936fe8e916065585aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.03
  79.0542 C6H7+ 1 79.0542 -0.08
  95.0856 C7H11+ 1 95.0855 0.77
  105.0699 C8H9+ 1 105.0699 0.6
  106.0648 C7H8N+ 1 106.0651 -3.26
  107.073 C7H9N+ 1 107.073 0.27
  117.0573 C8H7N+ 1 117.0573 0.34
  122.0965 C8H12N+ 1 122.0964 0.44
  123.0805 C8H11O+ 1 123.0804 0.23
  132.0808 C9H10N+ 1 132.0808 0.41
  133.0761 C8H9N2+ 1 133.076 0.34
  135.0677 C8H9NO+ 1 135.0679 -1.37
  150.0914 C9H12NO+ 1 150.0913 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0384 1002760.2 1
  79.0542 844170.8 1
  95.0856 786953.6 1
  105.0699 67341760 88
  106.0648 1501614.8 1
  107.073 36594368 48
  117.0573 13135489 17
  122.0965 62038652 81
  123.0805 90385120 119
  132.0808 155901168 205
  133.0761 3638163 4
  135.0677 769045.2 1
  150.0914 757721344 999
//