ACCESSION: MSBNK-Athens_Univ-AU248305
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 9.830 min
AC$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 232.1329
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$SPLASH: splash10-001r-0900000000-39cf0986edeb9b49a35d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.15
116.061 C9H8+ 1 116.0621 -8.65
117.0565 C8H7N+ 1 117.0573 -6.59
118.0409 C8H6O+ 1 118.0413 -3.58
118.0639 C8H8N+ 1 118.0651 -10.34
119.0712 C8H9N+ 1 119.073 -14.61
120.0788 C8H10N+ 1 120.0808 -16.5
128.0627 C10H8+ 1 128.0621 5.07
129.0693 C10H9+ 1 129.0699 -4.21
130.0646 C9H8N+ 1 130.0651 -3.83
131.048 C9H7O+ 1 131.0491 -8.68
131.0711 C9H9N+ 1 131.073 -13.89
132.0557 C9H8O+ 1 132.057 -9.25
132.0796 C9H10N+ 1 132.0808 -8.69
133.0605 C8[13]CH8O+ 1 133.0609 -3.02
133.0839 C8[13]CH10N+ 1 133.0847 -5.85
134.0953 C9H12N+ 1 134.0964 -8.11
142.0639 C10H8N+ 1 142.0651 -8.36
143.0719 C10H9N+ 1 143.073 -7.63
144.0426 C9H6NO+ 1 144.0444 -12.38
144.0798 C10H10N+ 1 144.0808 -6.47
145.0513 C9H7NO+ 1 145.0522 -6.19
145.0635 C10H9O+ 1 145.0648 -8.75
145.0838 C9[13]CH10N+ 1 145.0847 -5.75
146.0596 C9H8NO+ 1 146.06 -3.05
146.0953 C10H12N+ 1 146.0964 -7.84
147.0621 C8[13]CH8NO+ 1 147.0639 -12.59
148.1101 C10H14N+ 1 148.1121 -13.15
158.0946 C11H12N+ 1 158.0964 -11.33
159.067 C10H9NO+ 1 159.0679 -5.34
160.0505 C10H8O2+ 1 160.0519 -8.59
160.0745 C10H10NO+ 1 160.0757 -7.73
160.1123 C11H14N+ 1 160.1121 1.5
161.0574 C10H9O2+ 1 161.0597 -14.11
161.0779 C9[13]CH10NO+ 1 161.0796 -10.81
172.1115 C12H14N+ 1 172.1121 -3.28
174.0665 C11H10O2+ 1 174.0675 -6.12
174.0897 C11H12NO+ 1 174.0913 -9.49
175.0695 C10[13]CH10O2+ 1 175.0714 -11.21
175.0955 C10[13]CH12NO+ 1 175.0952 1.23
176.1427 C12H18N+ 1 176.1434 -3.64
188.0698 C11H10NO2+ 1 188.0706 -4.21
189.0728 C10[13]CH10NO2+ 1 189.0745 -9.21
192.0419 C13H6NO+ 1 192.0444 -12.73
202.0847 C12H12NO2+ 1 202.0863 -7.9
216.1015 C13H14NO2+ 1 216.1019 -1.79
232.1339 C14H18NO2+ 1 232.1332 3.18
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
115.0535 5860 283
116.061 3068 148
117.0565 1824 88
118.0409 328 15
118.0639 1364 66
119.0712 404 19
120.0788 676 32
128.0627 380 18
129.0693 704 34
130.0646 1516 73
131.048 8384 405
131.0711 940 45
132.0557 9364 453
132.0796 5008 242
133.0605 1376 66
133.0839 704 34
134.0953 748 36
142.0639 904 43
143.0719 2948 142
144.0426 444 21
144.0798 3576 173
145.0513 1700 82
145.0635 1072 51
145.0838 652 31
146.0596 3048 147
146.0953 1608 77
147.0621 436 21
148.1101 604 29
158.0946 616 29
159.067 552 26
160.0505 1060 51
160.0745 6428 311
160.1123 904 43
161.0574 364 17
161.0779 488 23
172.1115 352 17
174.0665 5988 289
174.0897 4444 215
175.0695 868 42
175.0955 708 34
176.1427 784 37
188.0698 20636 999
189.0728 2940 142
192.0419 604 29
202.0847 1584 76
216.1015 596 28
232.1339 336 16
//
