ACCESSION: MSBNK-CASMI_2016-SM884302
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8843
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$EXACT_MASS: 231.12593
CH$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: 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0f89-0290000000-c1fd0522c4c74d2892d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.018 C4H3O+ 1 67.0178 1.88
68.0132 C3H2NO+ 1 68.0131 1.4
91.0543 C7H7+ 1 91.0542 0.67
96.0444 C5H6NO+ 1 96.0444 -0.01
105.0699 C8H9+ 1 105.0699 0.19
117.0699 C9H9+ 1 117.0699 0.41
118.0653 C8H8N+ 1 118.0651 1.4
130.065 C9H8N+ 1 130.0651 -0.89
131.0729 C9H9N+ 1 131.073 -0.19
132.0808 C9H10N+ 1 132.0808 0.37
144.0809 C10H10N+ 1 144.0808 0.66
147.0679 C9H9NO+ 1 147.0679 -0.09
148.0758 C9H10NO+ 1 148.0757 0.79
148.1121 C10H14N+ 1 148.1121 -0.09
158.0965 C11H12N+ 1 158.0964 0.26
159.1044 C11H13N+ 1 159.1043 0.66
160.0757 C10H10NO+ 1 160.0757 0.35
160.1123 C11H14N+ 1 160.1121 1.25
161.12 C11H15N+ 1 161.1199 0.7
162.0912 C10H12NO+ 1 162.0913 -0.64
172.1121 C12H14N+ 1 172.1121 0.35
173.1197 C12H15N+ 1 173.1199 -1.31
174.0913 C11H12NO+ 1 174.0913 -0.09
175.0628 C10H9NO2+ 1 175.0628 -0.02
175.0992 C11H13NO+ 1 175.0992 0.37
176.0706 C10H10NO2+ 1 176.0706 0.17
176.1071 C11H14NO+ 1 176.107 0.73
176.1434 C12H18N+ 1 176.1434 0.16
188.0706 C11H10NO2+ 1 188.0706 0.22
189.1149 C12H15NO+ 1 189.1148 0.43
202.0864 C12H12NO2+ 1 202.0863 0.63
203.0941 C12H13NO2+ 1 203.0941 0.12
204.102 C12H14NO2+ 1 204.1019 0.52
216.1021 C13H14NO2+ 1 216.1019 1.11
217.1107 C13H15NO2+ 1 217.1097 4.51
232.1333 C14H18NO2+ 1 232.1332 0.42
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
67.018 1003381.2 1
68.0132 3430933 4
91.0543 1082816.2 1
96.0444 3304478 4
105.0699 1412320.6 1
117.0699 824468.6 1
118.0653 1372538.6 1
130.065 1756370.9 2
131.0729 1237422.5 1
132.0808 3109354.2 4
144.0809 5999788 8
147.0679 1195018.8 1
148.0758 815929.9 1
148.1121 3176214.5 4
158.0965 1994732.1 2
159.1044 1202199 1
160.0757 15912908 22
160.1123 2537376 3
161.12 1007146.3 1
162.0912 880323.1 1
172.1121 1006223.8 1
173.1197 775438.8 1
174.0913 2859875.5 3
175.0628 3506848.8 4
175.0992 32849732 45
176.0706 5564179 7
176.1071 8667933 12
176.1434 7551474.5 10
188.0706 152283840 211
189.1149 1064957 1
202.0864 9318797 12
203.0941 254864576 354
204.102 111594944 155
216.1021 1270569 1
217.1107 1481093.6 2
232.1333 718140160 999
//
