ACCESSION: MSBNK-Athens_Univ-AU248303
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2483
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$EXACT_MASS: 231.1259288
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.798 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 232.1325
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001r-0960000000-5ff11721cbdd5a9ea4b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0549 C9H7+ 1 115.0542 5.79
117.0552 C8H7N+ 1 117.0573 -18.36
117.0687 C9H9+ 1 117.0699 -9.97
118.0627 C8H8N+ 1 118.0651 -20.84
120.0782 C8H10N+ 1 120.0808 -21.51
130.0642 C9H8N+ 1 130.0651 -7.3
131.0479 C9H7O+ 1 131.0491 -9.84
131.0715 C9H9N+ 1 131.073 -11.3
132.0559 C9H8O+ 1 132.057 -8.26
132.0798 C9H10N+ 1 132.0808 -7.71
133.0626 C9H9O+ 1 133.0648 -16.19
133.0858 C8[13]CH10N+ 1 133.0847 8.51
134.0588 C8H8NO+ 1 134.06 -8.95
134.0948 C9H12N+ 1 134.0964 -12.37
143.0721 C10H9N+ 1 143.073 -5.95
144.0796 C10H10N+ 1 144.0808 -7.92
145.0849 C9[13]CH10N+ 1 145.0847 1.57
146.0609 C9H8NO+ 1 146.06 5.83
146.0953 C10H12N+ 1 146.0964 -7.84
147.0702 C9H9NO+ 1 147.0679 15.69
147.1018 C10H13N+ 1 147.1043 -16.87
148.0748 C9H10NO+ 1 148.0757 -5.81
148.1116 C10H14N+ 1 148.1121 -3.32
157.0856 C11H11N+ 1 157.0886 -19.03
158.0961 C11H12N+ 1 158.0964 -2.07
159.1034 C11H13N+ 1 159.1043 -5.38
160.0518 C10H8O2+ 1 160.0519 -0.51
160.0751 C10H10NO+ 1 160.0757 -3.39
160.1109 C11H14N+ 1 160.1121 -7.09
161.0581 C10H9O2+ 1 161.0597 -9.94
161.0802 C10H11NO+ 1 161.0835 -20.78
161.1181 C11H15N+ 1 161.1199 -11.28
162.1256 C11H16N+ 1 162.1277 -12.98
172.1114 C12H14N+ 1 172.1121 -3.98
173.1197 C12H15N+ 1 173.1199 -1.07
174.0662 C11H10O2+ 1 174.0675 -7.85
174.0905 C11H12NO+ 1 174.0913 -4.64
174.1265 C12H16N+ 1 174.1277 -7.27
175.0668 C10H9NO2+ 1 175.0628 23.25
175.0969 C11H13NO+ 1 175.0992 -12.96
176.1041 C11H14NO+ 1 176.107 -16.2
176.1424 C12H18N+ 1 176.1434 -5.73
177.1455 C11[13]CH18N+ 1 177.1473 -10.13
186.127 C13H16N+ 1 186.1277 -3.78
188.0697 C11H10NO2+ 1 188.0706 -4.59
188.1424 C13H18N+ 1 188.1434 -5.16
189.0732 C10[13]CH10NO2+ 1 189.0745 -6.86
189.114 C12H15NO+ 1 189.1148 -4.47
189.146 C12[13]CH18N+ 1 189.1473 -6.56
190.0748 C9[13]C2H10NO2+ 1 190.0779 -16.18
190.1224 C12H16NO+ 1 190.1226 -1.4
192.0416 C13H6NO+ 1 192.0444 -14.66
192.1026 C11H14NO2+ 1 192.1019 3.68
202.0857 C12H12NO2+ 1 202.0863 -2.97
202.1217 C13H16NO+ 1 202.1226 -4.71
203.0925 C12H13NO2+ 1 203.0941 -7.66
204.1006 C12H14NO2+ 1 204.1019 -6.23
204.1375 C13H18NO+ 1 204.1383 -3.88
205.1044 C11[13]CH14NO2+ 1 205.1058 -7.09
205.1399 C12[13]CH18NO+ 1 205.1422 -11.06
216.1006 C13H14NO2+ 1 216.1019 -6.16
217.1075 C13H15NO2+ 1 217.1097 -10.49
218.1106 C12[13]CH15NO2+ 1 218.1136 -13.78
232.1326 C14H18NO2+ 1 232.1332 -2.64
233.1355 C13[13]CH18NO2+ 1 233.1371 -6.75
234.1391 C12[13]C2H18NO2+ 1 234.1405 -5.91
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
115.0549 1152 21
117.0552 464 8
117.0687 708 13
118.0627 764 14
120.0782 304 5
130.0642 856 16
131.0479 840 15
131.0715 840 15
132.0559 1024 19
132.0798 4376 81
133.0626 384 7
133.0858 368 6
134.0588 376 7
134.0948 780 14
143.0721 364 6
144.0796 7040 131
145.0849 1188 22
146.0609 620 11
146.0953 1748 32
147.0702 332 6
147.1018 544 10
148.0748 340 6
148.1116 1396 26
157.0856 408 7
158.0961 2040 38
159.1034 1508 28
160.0518 696 13
160.0751 4504 84
160.1109 2268 42
161.0581 616 11
161.0802 892 16
161.1181 1196 22
162.1256 560 10
172.1114 2220 41
173.1197 1088 20
174.0662 1484 27
174.0905 8140 152
174.1265 488 9
175.0668 336 6
175.0969 3120 58
176.1041 1284 24
176.1424 12484 233
177.1455 2268 42
186.127 960 17
188.0697 41976 785
188.1424 5644 105
189.0732 5764 107
189.114 1692 31
189.146 704 13
190.0748 448 8
190.1224 740 13
192.0416 344 6
192.1026 556 10
202.0857 8784 164
202.1217 688 12
203.0925 4392 82
204.1006 3016 56
204.1375 5008 93
205.1044 400 7
205.1399 500 9
216.1006 2388 44
217.1075 1884 35
218.1106 332 6
232.1326 53372 999
233.1355 9280 173
234.1391 780 14
//
