ACCESSION: MSBNK-UFZ-WANA308713D9F1PH
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 7-(Ethylamino)-4-methylcoumarin
CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CH$NAME: 7-(ethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.094628656
CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.685 min

MS$FOCUSED_ION: BASE_PEAK 204.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33868312
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 3.11.2

PK$SPLASH: splash10-0udi-0290000000-1ddc804649a064ab4b21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0131 C3H2NO+ 1 68.0131 -0.19
  91.0542 C7H7+ 1 91.0542 0.2
  96.0444 C5H6NO+ 1 96.0444 0.48
  103.0543 C8H7+ 1 103.0542 0.69
  105.0699 C8H9+ 1 105.0699 0.45
  106.065 C7H8N+ 1 106.0651 -1.05
  117.0575 C8H7N+ 1 117.0573 1.58
  117.07 C9H9+ 1 117.0699 1.29
  118.0652 C8H8N+ 1 118.0651 0.66
  119.0729 C8H9N+ 1 119.073 -0.05
  130.0652 C9H8N+ 1 130.0651 0.86
  131.0492 C9H7O+ 1 131.0491 0.67
  131.073 C9H9N+ 1 131.073 0.51
  132.0808 C9H10N+ 1 132.0808 0.51
  134.0965 C9H12N+ 1 134.0964 0.73
  144.0809 C10H10N+ 1 144.0808 0.84
  145.0887 C10H11N+ 1 145.0886 0.52
  146.0595 C9H8NO+ 1 146.06 -4.03
  147.0681 C9H9NO+ 1 147.0679 1.39
  148.1122 C10H14N+ 1 148.1121 0.81
  158.0968 C11H12N+ 1 158.0964 2.13
  159.1044 C11H13N+ 1 159.1043 1.05
  160.1122 C11H14N+ 1 160.1121 0.76
  161.0836 C10H11NO+ 1 161.0835 0.51
  162.0916 C10H12NO+ 1 162.0913 1.73
  164.071 C9H10NO2+ 1 164.0706 2.5
  175.063 C10H9NO2+ 1 175.0628 0.97
  176.0709 C10H10NO2+ 1 176.0706 1.67
  176.1071 C11H14NO+ 1 176.107 0.84
  189.0786 C11H11NO2+ 1 189.0784 0.94
  204.102 C12H14NO2+ 1 204.1019 0.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  68.0131 13999.4 1
  91.0542 21935.7 3
  96.0444 17626.9 2
  103.0543 10412.5 1
  105.0699 14044.4 1
  106.065 11724 1
  117.0575 12577.5 1
  117.07 13778.7 1
  118.0652 45603.1 6
  119.0729 10607 1
  130.0652 121227.6 16
  131.0492 7407.8 1
  131.073 107177.6 14
  132.0808 99864.8 13
  134.0965 17803.8 2
  144.0809 73525 10
  145.0887 53672.2 7
  146.0595 8536.5 1
  147.0681 41598.7 5
  148.1122 483430.2 66
  158.0968 37148.7 5
  159.1044 11982.9 1
  160.1122 324101.2 44
  161.0836 52609.1 7
  162.0916 21545.2 2
  164.071 12794.9 1
  175.063 66283.4 9
  176.0709 45155.5 6
  176.1071 250647.9 34
  189.0786 33705.3 4
  204.102 7272903.5 999
//