ACCESSION: MSBNK-LCSB-LU043205
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 432
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9233
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9232
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 231.1259
CH$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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.638 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43739153.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-0900000000-ccf72bee6b4344dd71a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.75
56.0495 C3H6N+ 1 56.0495 -0.03
58.0651 C3H8N+ 1 58.0651 -0.32
65.0386 C5H5+ 1 65.0386 0.52
67.0178 C4H3O+ 1 67.0178 -0.86
67.0542 C5H7+ 1 67.0542 -0.76
68.013 C3H2NO+ 1 68.0131 -0.87
70.065 C4H8N+ 1 70.0651 -1.26
72.0807 C4H10N+ 1 72.0808 -1.39
74.0963 C4H12N+ 1 74.0964 -1.2
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 -0.37
91.0542 C7H7+ 1 91.0542 0
93.0699 C7H9+ 1 93.0699 -0.12
94.0651 C6H8N+ 1 94.0651 -0.15
95.049 C6H7O+ 1 95.0491 -1.1
96.0443 C5H6NO+ 1 96.0444 -0.64
103.0542 C8H7+ 1 103.0542 -0.71
104.0495 C7H6N+ 1 104.0495 0.17
104.0619 C8H8+ 1 104.0621 -1.25
105.0699 C8H9+ 1 105.0699 -0.03
106.065 C7H8N+ 1 106.0651 -1.12
107.049 C7H7O+ 1 107.0491 -1.09
107.0855 C8H11+ 1 107.0855 -0.24
109.0648 C7H9O+ 1 109.0648 -0.29
110.0601 C6H8NO+ 1 110.06 0.88
115.0542 C9H7+ 1 115.0542 -0.49
116.062 C9H8+ 1 116.0621 -0.19
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 -0.22
118.0651 C8H8N+ 1 118.0651 -0.54
119.0729 C8H9N+ 1 119.073 -0.18
120.0807 C8H10N+ 1 120.0808 -0.34
121.0647 C8H9O+ 1 121.0648 -0.44
122.0599 C7H8NO+ 1 122.06 -1.13
128.062 C10H8+ 1 128.0621 -0.3
129.0696 C10H9+ 1 129.0699 -1.81
130.0652 C9H8N+ 1 130.0651 0.47
131.0491 C9H7O+ 1 131.0491 -0.51
131.073 C9H9N+ 1 131.073 0.26
131.0853 C10H11+ 1 131.0855 -1.86
132.057 C9H8O+ 1 132.057 0.09
132.0807 C9H10N+ 1 132.0808 -0.3
133.0524 C8H7NO+ 1 133.0522 1.28
133.0648 C9H9O+ 1 133.0648 0.11
133.0885 C9H11N+ 1 133.0886 -0.73
134.06 C8H8NO+ 1 134.06 -0.18
134.0964 C9H12N+ 1 134.0964 -0.36
135.0804 C9H11O+ 1 135.0804 -0.41
136.0762 C8H10NO+ 1 136.0757 3.68
138.0913 C8H12NO+ 1 138.0913 -0.64
142.065 C10H8N+ 1 142.0651 -0.95
143.073 C10H9N+ 1 143.073 0.36
144.0808 C10H10N+ 1 144.0808 -0.05
145.0525 C9H7NO+ 1 145.0522 2.13
145.0647 C10H9O+ 1 145.0648 -0.84
145.0885 C10H11N+ 1 145.0886 -0.67
146.06 C9H8NO+ 1 146.06 -0.48
146.0964 C10H12N+ 1 146.0964 -0.22
147.0678 C9H9NO+ 1 147.0679 -0.46
147.1042 C10H13N+ 1 147.1043 -0.52
148.0756 C9H10NO+ 1 148.0757 -0.75
148.1121 C10H14N+ 1 148.1121 0.02
157.0887 C11H11N+ 1 157.0886 0.46
158.0965 C11H12N+ 1 158.0964 0.67
159.0443 C10H7O2+ 1 159.0441 1.25
159.1043 C11H13N+ 1 159.1043 0.49
160.0756 C10H10NO+ 1 160.0757 -0.3
161.0596 C10H9O2+ 1 161.0597 -0.81
161.0837 C10H11NO+ 1 161.0835 0.96
161.1197 C11H15N+ 1 161.1199 -1.09
162.0912 C10H12NO+ 1 162.0913 -0.63
162.1277 C11H16N+ 1 162.1277 -0.21
172.112 C12H14N+ 1 172.1121 -0.22
173.0836 C11H11NO+ 1 173.0835 0.38
173.1196 C12H15N+ 1 173.1199 -1.87
174.0677 C11H10O2+ 1 174.0675 1.22
174.0913 C11H12NO+ 1 174.0913 -0.04
174.1273 C12H16N+ 1 174.1277 -2.46
175.0628 C10H9NO2+ 1 175.0628 0.11
175.0992 C11H13NO+ 1 175.0992 -0.03
176.0707 C10H10NO2+ 1 176.0706 0.56
176.1069 C11H14NO+ 1 176.107 -0.79
176.1433 C12H18N+ 1 176.1434 -0.23
186.1277 C13H16N+ 1 186.1277 -0.04
188.0705 C11H10NO2+ 1 188.0706 -0.32
189.0782 C11H11NO2+ 1 189.0784 -1.42
189.1151 C12H15NO+ 1 189.1148 1.44
190.1223 C12H16NO+ 1 190.1226 -1.84
192.0419 C13H6NO+ 1 192.0444 -12.83
192.1016 C11H14NO2+ 1 192.1019 -1.81
202.0862 C12H12NO2+ 1 202.0863 -0.05
203.094 C12H13NO2+ 1 203.0941 -0.32
204.1018 C12H14NO2+ 1 204.1019 -0.37
204.1384 C13H18NO+ 1 204.1383 0.49
216.102 C13H14NO2+ 1 216.1019 0.29
217.1094 C13H15NO2+ 1 217.1097 -1.37
232.1331 C14H18NO2+ 1 232.1332 -0.29
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
55.0179 19171.5 1
56.0495 18700.7 1
58.0651 30043.6 1
65.0386 16458.3 1
67.0178 140674.2 8
67.0542 26282.9 1
68.013 501746.1 31
70.065 28556.5 1
72.0807 69309.2 4
74.0963 16087.4 1
77.0386 21249.8 1
79.0542 119891.5 7
91.0542 266906.9 16
93.0699 134273.1 8
94.0651 22218.3 1
95.049 38402.5 2
96.0443 97903.5 6
103.0542 284701.9 18
104.0495 40971.1 2
104.0619 38223.8 2
105.0699 431040.9 27
106.065 120342.3 7
107.049 17518.7 1
107.0855 18493.5 1
109.0648 66796.8 4
110.0601 23006 1
115.0542 294849.5 18
116.062 367331.9 23
117.0572 180225.5 11
117.0699 223717.8 14
118.0651 208929.5 13
119.0729 161835.4 10
120.0807 171748.6 10
121.0647 176445.8 11
122.0599 41265.3 2
128.062 21364.7 1
129.0696 30008 1
130.0652 246875 15
131.0491 145326.5 9
131.073 145956.1 9
131.0853 38237.8 2
132.057 296118.4 18
132.0807 918731.4 58
133.0524 28724.7 1
133.0648 98181.6 6
133.0885 79548.4 5
134.06 108150.1 6
134.0964 99259.4 6
135.0804 22390.5 1
136.0762 16126.2 1
138.0913 59501.1 3
142.065 51916.5 3
143.073 92212.9 5
144.0808 1057921.6 67
145.0525 19089.7 1
145.0647 16637.6 1
145.0885 73048.2 4
146.06 175756.1 11
146.0964 334405.4 21
147.0678 325539.6 20
147.1042 119436.3 7
148.0756 100335.1 6
148.1121 427116.4 27
157.0887 32588.8 2
158.0965 243971 15
159.0443 53991.4 3
159.1043 51217.9 3
160.0756 5433627 345
161.0596 72050.4 4
161.0837 53856.2 3
161.1197 208789.6 13
162.0912 61141 3
162.1277 21103.2 1
172.112 216078.3 13
173.0836 22539.1 1
173.1196 42506.7 2
174.0677 248181.3 15
174.0913 1022849.6 65
174.1273 62697.2 3
175.0628 113649.3 7
175.0992 1257578.1 79
176.0707 94675.5 6
176.1069 196537.9 12
176.1433 867333 55
186.1277 27120.2 1
188.0705 15717371 999
189.0782 38332.4 2
189.1151 57643.6 3
190.1223 23193.7 1
192.0419 55560.6 3
192.1016 30670.4 1
202.0862 835328.3 53
203.094 491264.5 31
204.1018 249130.6 15
204.1384 90112 5
216.102 185033.2 11
217.1094 16094.3 1
232.1331 475336.6 30
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