ACCESSION: MSBNK-UFZ-UA006501
RECORD_TITLE: 4-methyl-7-ethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.13
AUTHORS: Muschket M, Brack W, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 65

CH$NAME: 4-methyl-7-ethylaminocoumarin
CH$NAME: 7-(ethylamino)-4-methylcoumarin
CH$NAME: 7-(ethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.094628656
CH$SMILES: CCNc1ccc2c(cc(=O)oc2c1)C
CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3
CH$LINK: CAS 91-44-1
CH$LINK: PUBCHEM CID:120061
CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 107184
CH$LINK: COMPTOX DTXSID1067417

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.668 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
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 2.5.0

PK$SPLASH: splash10-0udi-0590000000-f76c69936f4974b68688
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.018 C4H3O+ 1 67.0178 1.7
  68.0133 C3H2NO+ 1 68.0131 2.55
  70.0653 C4H8N+ 1 70.0651 2.01
  91.0543 C7H7+ 1 91.0542 0.74
  96.0444 C5H6NO+ 1 96.0444 0.32
  103.0543 C8H7+ 1 103.0542 0.47
  105.0699 C8H9+ 1 105.0699 0.27
  106.0652 C7H8N+ 1 106.0651 0.94
  115.0542 C9H7+ 1 115.0542 0.01
  117.0574 C8H7N+ 1 117.0573 0.72
  117.0699 C9H9+ 1 117.0699 0.37
  118.0652 C8H8N+ 1 118.0651 0.64
  119.073 C8H9N+ 1 119.073 0.57
  120.0808 C8H10N+ 1 120.0808 0.44
  128.0622 C10H8+ 1 128.0621 1.1
  130.0652 C9H8N+ 1 130.0651 0.66
  131.0492 C9H7O+ 1 131.0491 0.6
  131.0731 C9H9N+ 1 131.073 0.79
  131.0856 C10H11+ 1 131.0855 0.89
  132.0809 C9H10N+ 1 132.0808 0.8
  133.0649 C9H9O+ 1 133.0648 1.19
  133.0887 C9H11N+ 1 133.0886 0.46
  134.0602 C8H8NO+ 1 134.06 0.96
  134.0965 C9H12N+ 1 134.0964 0.44
  138.0913 C8H12NO+ 1 138.0913 -0.06
  143.073 C10H9N+ 1 143.073 0.25
  144.0809 C10H10N+ 1 144.0808 1.06
  145.0887 C10H11N+ 1 145.0886 0.9
  146.0602 C9H8NO+ 1 146.06 0.8
  146.0965 C10H12N+ 1 146.0964 0.74
  147.068 C9H9NO+ 1 147.0679 0.95
  148.1122 C10H14N+ 1 148.1121 0.7
  158.0966 C11H12N+ 1 158.0964 1.21
  159.1045 C11H13N+ 1 159.1043 1.8
  160.1122 C11H14N+ 1 160.1121 1.04
  161.0837 C10H11NO+ 1 161.0835 1.09
  162.0915 C10H12NO+ 1 162.0913 0.89
  164.0708 C9H10NO2+ 1 164.0706 1.1
  174.0552 C10H8NO2+ 1 174.055 1.14
  174.0912 C11H12NO+ 1 174.0913 -0.66
  175.0629 C10H9NO2+ 1 175.0628 0.71
  176.0707 C10H10NO2+ 1 176.0706 0.79
  176.1071 C11H14NO+ 1 176.107 0.82
  188.0709 C11H10NO2+ 1 188.0706 1.5
  189.0787 C11H11NO2+ 1 189.0784 1.53
  202.0862 C12H12NO2+ 1 202.0863 -0.2
  204.1021 C12H14NO2+ 1 204.1019 0.88
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.018 243217 1
  68.0133 999923.7 6
  70.0653 179194.7 1
  91.0543 1939599 11
  96.0444 777844.8 4
  103.0543 838267.8 5
  105.0699 1316806 8
  106.0652 964335.4 5
  115.0542 852204.6 5
  117.0574 1702703.8 10
  117.0699 830495.8 5
  118.0652 3576388.8 21
  119.073 1467615.6 9
  120.0808 1399045.6 8
  128.0622 396377.6 2
  130.0652 8381046.5 51
  131.0492 757228.4 4
  131.0731 6513061.5 40
  131.0856 367188.3 2
  132.0809 5885147 36
  133.0649 194376.4 1
  133.0887 533551.1 3
  134.0602 619411.4 3
  134.0965 1260014.5 7
  138.0913 392124.4 2
  143.073 282984.7 1
  144.0809 5268067 32
  145.0887 3737094.2 22
  146.0602 1276837.6 7
  146.0965 335463.9 2
  147.068 2093618.6 12
  148.1122 25665960 157
  158.0966 2352574.5 14
  159.1045 505908.2 3
  160.1122 10651607 65
  161.0837 2863302 17
  162.0915 894928.1 5
  164.0708 449154.6 2
  174.0552 186953.9 1
  174.0912 430352.8 2
  175.0629 1603027.2 9
  176.0707 1020464.1 6
  176.1071 8761149 53
  188.0709 177443.3 1
  189.0787 1503322.1 9
  202.0862 208787.8 1
  204.1021 162433280 999
//