ACCESSION: MSBNK-Athens_Univ-AU248304
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 40 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 40 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 232.1326
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$SPLASH: splash10-000i-0900000000-a01bdeaef5b9e027377e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -5.91
116.0614 C9H8+ 1 116.0621 -5.99
117.0574 C8H7N+ 1 117.0573 1.13
117.0678 C9H9+ 1 117.0699 -17.95
118.0401 C8H6O+ 1 118.0413 -10.14
118.065 C8H8N+ 1 118.0651 -0.8
119.0711 C8H9N+ 1 119.073 -15.52
120.0791 C8H10N+ 1 120.0808 -13.63
128.0603 C10H8+ 1 128.0621 -13.46
130.0648 C9H8N+ 1 130.0651 -2.67
131.0489 C9H7O+ 1 131.0491 -1.99
131.0704 C9H9N+ 1 131.073 -19.52
132.0557 C9H8O+ 1 132.057 -9.24
132.0796 C9H10N+ 1 132.0808 -8.61
133.0634 C9H9O+ 1 133.0648 -10.63
133.0842 C8[13]CH10N+ 1 133.0847 -3.39
134.0596 C8H8NO+ 1 134.06 -3.47
134.0955 C9H12N+ 1 134.0964 -6.56
142.0649 C10H8N+ 1 142.0651 -1.66
143.0721 C10H9N+ 1 143.073 -5.75
144.0796 C10H10N+ 1 144.0808 -7.9
145.0517 C9H7NO+ 1 145.0522 -3.48
145.062 C10H9O+ 1 145.0648 -19.13
145.0837 C9[13]CH10N+ 1 145.0847 -6.55
146.0595 C9H8NO+ 1 146.06 -3.99
146.0958 C10H12N+ 1 146.0964 -4.32
147.0656 C9H9NO+ 1 147.0679 -15.23
147.1011 C10H13N+ 1 147.1043 -21.53
148.0743 C9H10NO+ 1 148.0757 -9.58
148.1107 C10H14N+ 1 148.1121 -9.08
157.088 C11H11N+ 1 157.0886 -4.07
158.0955 C11H12N+ 1 158.0964 -5.56
159.0665 C10H9NO+ 1 159.0679 -8.78
160.0506 C10H8O2+ 1 160.0519 -8.29
160.0748 C10H10NO+ 1 160.0757 -5.31
160.1112 C11H14N+ 1 160.1121 -5.77
161.0579 C10H9O2+ 1 161.0597 -11.5
161.0795 C9[13]CH10NO+ 1 161.0796 -0.33
161.1189 C11H15N+ 1 161.1199 -6.2
162.1238 C11H16N+ 1 162.1277 -24.48
172.1106 C12H14N+ 1 172.1121 -8.55
173.0853 C11H11NO+ 1 173.0835 10.46
173.1184 C12H15N+ 1 173.1199 -8.46
174.0662 C11H10O2+ 1 174.0675 -7.58
174.0905 C11H12NO+ 1 174.0913 -5.11
174.1272 C12H16N+ 1 174.1277 -3.08
175.097 C10[13]CH12NO+ 1 175.0952 9.8
176.1058 C11H14NO+ 1 176.107 -6.77
176.1424 C12H18N+ 1 176.1434 -5.51
177.1459 C11[13]CH18N+ 1 177.1473 -8.01
186.1264 C13H16N+ 1 186.1277 -7.17
188.0697 C11H10NO2+ 1 188.0706 -4.64
189.0729 C10[13]CH10NO2+ 1 189.0745 -8.29
189.113 C12H15NO+ 1 189.1148 -9.53
192.0405 C13H6NO+ 1 192.0444 -20.31
202.0855 C12H12NO2+ 1 202.0863 -3.57
202.1226 C13H16NO+ 1 202.1226 -0.25
203.0896 C11[13]CH12NO2+ 1 203.0902 -2.89
204.1024 C12H14NO2+ 1 204.1019 2.67
204.1366 C13H18NO+ 1 204.1383 -8.12
216.0998 C13H14NO2+ 1 216.1019 -9.51
217.1048 C13H15NO2+ 1 217.1097 -22.64
232.133 C14H18NO2+ 1 232.1332 -0.76
233.137 C13[13]CH18NO2+ 1 233.1371 -0.49
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
115.0535 3396 58
116.0614 2580 44
117.0574 892 15
117.0678 1440 24
118.0401 304 5
118.065 1052 18
119.0711 716 12
120.0791 936 16
128.0603 304 5
130.0648 1200 20
131.0489 3896 67
131.0704 720 12
132.0557 5584 96
132.0796 6468 112
133.0634 856 14
133.0842 988 17
134.0596 392 6
134.0955 624 10
142.0649 672 11
143.0721 1560 27
144.0796 7448 129
145.0517 784 13
145.062 328 5
145.0837 1096 18
146.0595 2640 45
146.0958 2312 40
147.0656 828 14
147.1011 972 16
148.0743 448 7
148.1107 2200 38
157.088 532 9
158.0955 1948 33
159.0665 544 9
160.0506 1468 25
160.0748 9292 161
160.1112 2220 38
161.0579 472 8
161.0795 1464 25
161.1189 1532 26
162.1238 876 15
172.1106 2192 37
173.0853 400 6
173.1184 640 11
174.0662 4164 72
174.0905 9764 169
174.1272 604 10
175.097 1976 34
176.1058 692 11
176.1424 6212 107
177.1459 892 15
186.1264 432 7
188.0697 57644 999
189.0729 7768 134
189.113 636 11
192.0405 688 11
202.0855 6648 115
202.1226 384 6
203.0896 1148 19
204.1024 480 8
204.1366 908 15
216.0998 2220 38
217.1048 584 10
232.133 4916 85
233.137 696 12
//
