ACCESSION: MSBNK-UFZ-WANA2434237762PH
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-0910000000-713f4a246681942628fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0177 C4H3O+ 1 67.0178 -1.44
68.013 C3H2NO+ 1 68.0131 -1.54
72.0808 C4H10N+ 1 72.0808 0.09
79.0544 C6H7+ 1 79.0542 2.06
91.0543 C7H7+ 1 91.0542 1.02
93.0699 C7H9+ 1 93.0699 0.16
96.0444 C5H6NO+ 1 96.0444 0.01
103.0543 C8H7+ 1 103.0542 1.03
105.07 C8H9+ 1 105.0699 1.01
106.0652 C7H8N+ 1 106.0651 1.17
109.0649 C7H9O+ 1 109.0648 1.04
110.0602 C6H8NO+ 1 110.06 1.82
115.0544 C9H7+ 1 115.0542 1.26
116.0622 C9H8+ 1 116.0621 1.31
117.0572 C8H7N+ 1 117.0573 -0.56
117.07 C9H9+ 1 117.0699 1.11
118.0652 C8H8N+ 1 118.0651 0.28
119.073 C8H9N+ 1 119.073 0.14
120.0809 C8H10N+ 1 120.0808 0.77
121.065 C8H9O+ 1 121.0648 1.89
130.0653 C9H8N+ 1 130.0651 1.23
131.0491 C9H7O+ 1 131.0491 -0.13
131.0729 C9H9N+ 1 131.073 -0.17
131.0855 C10H11+ 1 131.0855 -0.31
132.057 C9H8O+ 1 132.057 0.45
132.0809 C9H10N+ 1 132.0808 0.64
133.0649 C9H9O+ 1 133.0648 0.68
133.0887 C9H11N+ 1 133.0886 0.41
134.0602 C8H8NO+ 1 134.06 1.05
134.0965 C9H12N+ 1 134.0964 0.41
138.0917 C8H12NO+ 1 138.0913 2.33
143.0732 C10H9N+ 1 143.073 1.51
144.0809 C10H10N+ 1 144.0808 1.07
145.0888 C10H11N+ 1 145.0886 1.37
146.0603 C9H8NO+ 1 146.06 1.53
146.0966 C10H12N+ 1 146.0964 0.95
147.068 C9H9NO+ 1 147.0679 0.79
147.1044 C10H13N+ 1 147.1043 0.73
148.0758 C9H10NO+ 1 148.0757 0.68
148.1122 C10H14N+ 1 148.1121 1.03
157.088 C11H11N+ 1 157.0886 -3.76
158.0966 C11H12N+ 1 158.0964 1.27
159.0441 C10H7O2+ 1 159.0441 0.01
159.1045 C11H13N+ 1 159.1043 1.45
160.0759 C10H10NO+ 1 160.0757 1.12
161.0597 C10H9O2+ 1 161.0597 0.2
161.0832 C10H11NO+ 1 161.0835 -2.2
161.1202 C11H15N+ 1 161.1199 1.91
162.0914 C10H12NO+ 1 162.0913 0.36
172.1124 C12H14N+ 1 172.1121 1.65
173.1203 C12H15N+ 1 173.1199 2.26
174.0677 C11H10O2+ 1 174.0675 1.02
174.0916 C11H12NO+ 1 174.0913 1.42
175.063 C10H9NO2+ 1 175.0628 1.46
175.0994 C11H13NO+ 1 175.0992 1.24
176.0709 C10H10NO2+ 1 176.0706 1.46
176.1071 C11H14NO+ 1 176.107 0.89
176.1435 C12H18N+ 1 176.1434 0.84
186.1281 C13H16N+ 1 186.1277 2.13
188.0708 C11H10NO2+ 1 188.0706 0.83
189.1148 C12H15NO+ 1 189.1148 -0.26
190.1227 C12H16NO+ 1 190.1226 0.14
192.1016 C11H14NO2+ 1 192.1019 -1.47
202.0865 C12H12NO2+ 1 202.0863 1.08
203.0942 C12H13NO2+ 1 203.0941 0.78
204.1021 C12H14NO2+ 1 204.1019 0.86
204.1386 C13H18NO+ 1 204.1383 1.34
216.1021 C13H14NO2+ 1 216.1019 0.75
217.1098 C13H15NO2+ 1 217.1097 0.47
232.1334 C14H18NO2+ 1 232.1332 0.67
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
67.0177 39876.1 4
68.013 156971.1 19
72.0808 15366.9 1
79.0544 16566 2
91.0543 55567.4 6
93.0699 24145.4 2
96.0444 61898.9 7
103.0543 65776.2 8
105.07 118401.9 14
106.0652 34128 4
109.0649 11515.8 1
110.0602 9241.5 1
115.0544 45600.1 5
116.0622 53028.7 6
117.0572 26154 3
117.07 59309.1 7
118.0652 38138.3 4
119.073 39215.1 4
120.0809 55319.9 6
121.065 44286.8 5
130.0653 61317.2 7
131.0491 26792.6 3
131.0729 44283.3 5
131.0855 13113.6 1
132.057 63481.1 7
132.0809 235883.9 29
133.0649 24924 3
133.0887 24567.6 3
134.0602 41809.9 5
134.0965 43201.3 5
138.0917 25897.8 3
143.0732 16547.2 2
144.0809 328936.2 40
145.0888 25271.3 3
146.0603 37603.7 4
146.0966 103595.7 12
147.068 135898.3 16
147.1044 43985.9 5
148.0758 38732.5 4
148.1122 227333.8 28
157.088 9161.1 1
158.0966 80516.1 9
159.0441 15394 1
159.1045 26781.4 3
160.0759 2430093 299
161.0597 22855.2 2
161.0832 33019.9 4
161.1202 80248.7 9
162.0914 29514.4 3
172.1124 77783.7 9
173.1203 20583.7 2
174.0677 64828.2 7
174.0916 382010.8 47
175.063 79352.1 9
175.0994 1062322.8 131
176.0709 67066.2 8
176.1071 148045.6 18
176.1435 456277.9 56
186.1281 14776.4 1
188.0708 8099621.5 999
189.1148 44140.6 5
190.1227 9433.9 1
192.1016 8952.8 1
202.0865 396251.7 48
203.0942 614262.7 75
204.1021 232665.6 28
204.1386 65429.2 8
216.1021 82979.1 10
217.1098 19394.2 2
232.1334 446880.7 55
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