ACCESSION: MSBNK-UFZ-WANA2434213166PH
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: 7-Diethylamino-4-methylcoumarin
CH$NAME: 7-(diethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₂
CH$EXACT_MASS: 231.125928784
CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1
CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 91-44-1
CH$LINK: CHEBI 51938
CH$LINK: PUBCHEM CID:7050
CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6783
CH$LINK: COMPTOX DTXSID9025035

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$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 11.287 min

MS$FOCUSED_ION: BASE_PEAK 232.1341
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52989100
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$SPLASH: splash10-000i-0930000000-1a654ed05530b245966c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -0.52
  68.013 C3H2NO+ 1 68.0131 -1.54
  91.0543 C7H7+ 1 91.0542 1.19
  96.0444 C5H6NO+ 1 96.0444 0.49
  103.0545 C8H7+ 1 103.0542 2.29
  105.07 C8H9+ 1 105.0699 1.23
  109.0647 C7H9O+ 1 109.0648 -0.43
  116.062 C9H8+ 1 116.0621 -0.13
  117.0578 C8H7N+ 1 117.0573 3.93
  117.0699 C9H9+ 1 117.0699 0.26
  118.0654 C8H8N+ 1 118.0651 2.41
  120.0807 C8H10N+ 1 120.0808 -0.81
  130.0652 C9H8N+ 1 130.0651 0.53
  131.0732 C9H9N+ 1 131.073 1.92
  131.0857 C10H11+ 1 131.0855 1.43
  132.0564 C9H8O+ 1 132.057 -4.05
  132.0808 C9H10N+ 1 132.0808 0.52
  134.0601 C8H8NO+ 1 134.06 0.71
  134.0963 C9H12N+ 1 134.0964 -0.84
  138.0914 C8H12NO+ 1 138.0913 0.68
  144.0809 C10H10N+ 1 144.0808 0.54
  145.0888 C10H11N+ 1 145.0886 1.48
  146.0599 C9H8NO+ 1 146.06 -0.98
  146.0966 C10H12N+ 1 146.0964 1.15
  147.0678 C9H9NO+ 1 147.0679 -0.77
  147.1043 C10H13N+ 1 147.1043 0.42
  148.0757 C9H10NO+ 1 148.0757 -0.04
  148.1122 C10H14N+ 1 148.1121 0.93
  158.0967 C11H12N+ 1 158.0964 1.47
  159.1046 C11H13N+ 1 159.1043 2.32
  160.0758 C10H10NO+ 1 160.0757 0.74
  160.1122 C11H14N+ 1 160.1121 0.68
  161.0597 C10H9O2+ 1 161.0597 0.01
  161.0839 C10H11NO+ 1 161.0835 2.25
  161.1199 C11H15N+ 1 161.1199 0.02
  162.0917 C10H12NO+ 1 162.0913 2.05
  172.1119 C12H14N+ 1 172.1121 -1.01
  173.1202 C12H15N+ 1 173.1199 1.64
  174.0916 C11H12NO+ 1 174.0913 1.33
  175.063 C10H9NO2+ 1 175.0628 1.12
  175.0993 C11H13NO+ 1 175.0992 0.72
  176.0708 C10H10NO2+ 1 176.0706 1.03
  176.1071 C11H14NO+ 1 176.107 0.63
  176.1435 C12H18N+ 1 176.1434 0.49
  188.0707 C11H10NO2+ 1 188.0706 0.59
  189.115 C12H15NO+ 1 189.1148 1.11
  202.0864 C12H12NO2+ 1 202.0863 0.93
  203.0942 C12H13NO2+ 1 203.0941 0.63
  204.102 C12H14NO2+ 1 204.1019 0.26
  204.1385 C13H18NO+ 1 204.1383 0.82
  216.102 C13H14NO2+ 1 216.1019 0.54
  217.1101 C13H15NO2+ 1 217.1097 1.88
  232.1333 C14H18NO2+ 1 232.1332 0.34
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  67.0178 43469.3 3
  68.013 191813.2 16
  91.0543 39359.5 3
  96.0444 147225.4 12
  103.0545 40734.9 3
  105.07 98037.6 8
  109.0647 30443.4 2
  116.062 25357.3 2
  117.0578 21960 1
  117.0699 69142.4 5
  118.0654 35945.4 3
  120.0807 38802.8 3
  130.0652 107460 9
  131.0732 75434 6
  131.0857 25941.6 2
  132.0564 29397.9 2
  132.0808 247569.2 20
  134.0601 49905.5 4
  134.0963 44656.9 3
  138.0914 52237.5 4
  144.0809 422234.1 35
  145.0888 34035.7 2
  146.0599 27116.3 2
  146.0966 102248.2 8
  147.0678 143158.3 12
  147.1043 30465.1 2
  148.0757 46942.3 3
  148.1122 276704.9 23
  158.0967 136849.3 11
  159.1046 81982.3 6
  160.0758 2026463.8 169
  160.1122 144177.9 12
  161.0597 32245.1 2
  161.0839 27076 2
  161.1199 77531.1 6
  162.0917 57261.3 4
  172.1119 71088.1 5
  173.1202 39215.3 3
  174.0916 411286.6 34
  175.063 172123.4 14
  175.0993 2275916 190
  176.0708 160384.7 13
  176.1071 317051.8 26
  176.1435 831547.6 69
  188.0707 11912294 999
  189.115 88276.6 7
  202.0864 586979.3 49
  203.0942 3426195.2 287
  204.102 1097942.2 92
  204.1385 236817.7 19
  216.102 110002.7 9
  217.1101 68737 5
  232.1333 2262315 189
//