ACCESSION: MSBNK-UFZ-WANA243425AF82PH
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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-0900000000-a921a2263280f312b4e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0177 C4H3O+ 1 67.0178 -2.46
68.0129 C3H2NO+ 1 68.0131 -2.33
72.0806 C4H10N+ 1 72.0808 -2.23
79.0543 C6H7+ 1 79.0542 0.32
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 0.25
96.0443 C5H6NO+ 1 96.0444 -0.62
103.0543 C8H7+ 1 103.0542 0.37
105.0699 C8H9+ 1 105.0699 -0.01
106.0652 C7H8N+ 1 106.0651 0.81
109.0647 C7H9O+ 1 109.0648 -0.43
110.06 C6H8NO+ 1 110.06 -0.68
115.0543 C9H7+ 1 115.0542 0.39
116.0621 C9H8+ 1 116.0621 0.2
117.0574 C8H7N+ 1 117.0573 0.74
117.07 C9H9+ 1 117.0699 0.78
118.0652 C8H8N+ 1 118.0651 0.47
119.0729 C8H9N+ 1 119.073 -0.05
120.0807 C8H10N+ 1 120.0808 -0.24
121.0648 C8H9O+ 1 121.0648 0.38
122.0599 C7H8NO+ 1 122.06 -0.79
130.0651 C9H8N+ 1 130.0651 0.06
131.0491 C9H7O+ 1 131.0491 -0.6
131.073 C9H9N+ 1 131.073 0.06
131.0858 C10H11+ 1 131.0855 1.78
132.057 C9H8O+ 1 132.057 0.22
132.0808 C9H10N+ 1 132.0808 0.18
133.0649 C9H9O+ 1 133.0648 0.8
133.0885 C9H11N+ 1 133.0886 -0.39
134.06 C8H8NO+ 1 134.06 -0.55
134.0965 C9H12N+ 1 134.0964 0.3
138.0914 C8H12NO+ 1 138.0913 0.79
143.0729 C10H9N+ 1 143.073 -0.31
144.0809 C10H10N+ 1 144.0808 0.54
145.0886 C10H11N+ 1 145.0886 -0.2
146.0601 C9H8NO+ 1 146.06 0.69
146.0965 C10H12N+ 1 146.0964 0.53
147.0679 C9H9NO+ 1 147.0679 0.38
147.1043 C10H13N+ 1 147.1043 0.63
148.0759 C9H10NO+ 1 148.0757 1.09
148.1122 C10H14N+ 1 148.1121 0.62
157.0887 C11H11N+ 1 157.0886 0.7
158.0966 C11H12N+ 1 158.0964 0.89
159.0438 C10H7O2+ 1 159.0441 -1.33
159.1038 C11H13N+ 1 159.1043 -3.05
160.0758 C10H10NO+ 1 160.0757 0.45
161.0596 C10H9O2+ 1 161.0597 -0.75
161.12 C11H15N+ 1 161.1199 0.39
162.0915 C10H12NO+ 1 162.0913 0.73
172.1121 C12H14N+ 1 172.1121 -0.12
174.0677 C11H10O2+ 1 174.0675 1.02
174.0914 C11H12NO+ 1 174.0913 0.46
175.0628 C10H9NO2+ 1 175.0628 0.33
175.0992 C11H13NO+ 1 175.0992 0.37
176.0707 C10H10NO2+ 1 176.0706 0.51
176.1071 C11H14NO+ 1 176.107 0.8
176.1434 C12H18N+ 1 176.1434 0.41
186.1286 C13H16N+ 1 186.1277 4.76
188.0706 C11H10NO2+ 1 188.0706 0.18
189.115 C12H15NO+ 1 189.1148 0.86
192.1015 C11H14NO2+ 1 192.1019 -2.19
202.0863 C12H12NO2+ 1 202.0863 0.32
203.0942 C12H13NO2+ 1 203.0941 0.48
204.1018 C12H14NO2+ 1 204.1019 -0.41
204.1384 C13H18NO+ 1 204.1383 0.37
216.1017 C13H14NO2+ 1 216.1019 -0.8
232.1332 C14H18NO2+ 1 232.1332 -0.12
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
67.0177 40265 6
68.0129 121431.3 20
72.0806 12625.3 2
79.0543 31027 5
91.0542 91121.8 15
93.0699 57792.7 9
96.0443 21453.4 3
103.0543 98583.4 16
105.0699 145080.4 24
106.0652 39712.6 6
109.0647 8963.9 1
110.06 7467.3 1
115.0543 84921.9 14
116.0621 127892.7 21
117.0574 49337.6 8
117.07 62237.2 10
118.0652 55718.4 9
119.0729 52486 8
120.0807 67196.8 11
121.0648 75285.5 12
122.0599 18553.2 3
130.0651 57474.9 9
131.0491 59052.9 9
131.073 34892.5 5
131.0858 8703.3 1
132.057 172142.5 29
132.0808 267286.7 45
133.0649 30196.5 5
133.0885 29770.4 5
134.06 28358.1 4
134.0965 32005.4 5
138.0914 17536.7 2
143.0729 23822.6 4
144.0809 224347.2 37
145.0886 15477.6 2
146.0601 75030.8 12
146.0965 84093 14
147.0679 154852.4 26
147.1043 27354.3 4
148.0759 24144 4
148.1122 154575.7 26
157.0887 11094.3 1
158.0966 49703.6 8
159.0438 17692.7 2
159.1038 6928.4 1
160.0758 2638683 444
161.0596 19925.6 3
161.12 50095.6 8
162.0915 12147.3 2
172.1121 47222.2 7
174.0677 91935.9 15
174.0914 306190.9 51
175.0628 28088 4
175.0992 450054.5 75
176.0707 20441.6 3
176.1071 43027.8 7
176.1434 181717.5 30
186.1286 8450.6 1
188.0706 5928186 999
189.115 15162 2
192.1015 13611.6 2
202.0863 248309.3 41
203.0942 112327.8 18
204.1018 59006.4 9
204.1384 20414.8 3
216.1017 49144.1 8
232.1332 90245.5 15
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