ACCESSION: MSBNK-LCSB-LU043203
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 45; 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 9269
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9268
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 42649413.46875
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: splash10-0ue9-0390000000-bf89045e04a008791aeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 0.05
68.013 C3H2NO+ 1 68.0131 -0.75
72.0806 C4H10N+ 1 72.0808 -1.81
91.0542 C7H7+ 1 91.0542 -0.17
96.0443 C5H6NO+ 1 96.0444 -0.48
103.0542 C8H7+ 1 103.0542 -0.04
105.0699 C8H9+ 1 105.0699 0.11
115.0543 C9H7+ 1 115.0542 0.83
116.062 C9H8+ 1 116.0621 -0.25
117.0571 C8H7N+ 1 117.0573 -1.69
117.07 C9H9+ 1 117.0699 0.83
118.065 C8H8N+ 1 118.0651 -1.45
130.0653 C9H8N+ 1 130.0651 1.06
131.0491 C9H7O+ 1 131.0491 -0.05
131.0728 C9H9N+ 1 131.073 -1.02
131.0857 C10H11+ 1 131.0855 1.05
132.0807 C9H10N+ 1 132.0808 -0.53
133.0648 C9H9O+ 1 133.0648 0.23
134.06 C8H8NO+ 1 134.06 -0.41
134.0964 C9H12N+ 1 134.0964 -0.13
138.0913 C8H12NO+ 1 138.0913 -0.53
144.0808 C10H10N+ 1 144.0808 -0.05
145.0885 C10H11N+ 1 145.0886 -0.56
146.0963 C10H12N+ 1 146.0964 -0.96
147.0679 C9H9NO+ 1 147.0679 0.16
148.0755 C9H10NO+ 1 148.0757 -1.05
148.112 C10H14N+ 1 148.1121 -0.18
158.0964 C11H12N+ 1 158.0964 -0.2
159.0441 C10H7O2+ 1 159.0441 0.3
159.1043 C11H13N+ 1 159.1043 0.59
160.0756 C10H10NO+ 1 160.0757 -0.49
160.1121 C11H14N+ 1 160.1121 0.22
161.0593 C10H9O2+ 1 161.0597 -2.42
161.1198 C11H15N+ 1 161.1199 -0.9
162.091 C10H12NO+ 1 162.0913 -2.14
172.1119 C12H14N+ 1 172.1121 -1.19
173.1198 C12H15N+ 1 173.1199 -0.73
174.0914 C11H12NO+ 1 174.0913 0.22
175.0628 C10H9NO2+ 1 175.0628 0.02
175.0992 C11H13NO+ 1 175.0992 -0.03
176.0705 C10H10NO2+ 1 176.0706 -0.48
176.107 C11H14NO+ 1 176.107 -0.09
176.1433 C12H18N+ 1 176.1434 -0.49
186.1273 C13H16N+ 1 186.1277 -2.18
188.0706 C11H10NO2+ 1 188.0706 -0.07
188.1433 C13H18N+ 1 188.1434 -0.32
189.0781 C11H11NO2+ 1 189.0784 -1.66
189.1151 C12H15NO+ 1 189.1148 1.28
190.1228 C12H16NO+ 1 190.1226 0.81
202.0863 C12H12NO2+ 1 202.0863 0.41
203.0941 C12H13NO2+ 1 203.0941 -0.02
204.1018 C12H14NO2+ 1 204.1019 -0.29
204.1379 C13H18NO+ 1 204.1383 -1.75
216.1019 C13H14NO2+ 1 216.1019 -0.06
217.1098 C13H15NO2+ 1 217.1097 0.46
230.1177 C14H16NO2+ 1 230.1176 0.72
232.1331 C14H18NO2+ 1 232.1332 -0.35
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
67.0178 19925.4 1
68.013 91123.1 8
72.0806 38571.3 3
91.0542 17006.1 1
96.0443 121291.3 10
103.0542 15323.7 1
105.0699 36175.6 3
115.0543 17960.2 1
116.062 11353.3 1
117.0571 15966.1 1
117.07 36845.2 3
118.065 40311.7 3
130.0653 42918.9 3
131.0491 11899.8 1
131.0728 58634.1 5
131.0857 13494 1
132.0807 148295.3 13
133.0648 23113.1 2
134.06 19195.4 1
134.0964 18496.3 1
138.0913 26834.4 2
144.0808 220221.5 19
145.0885 28928.2 2
146.0963 32263.7 2
147.0679 14708.3 1
148.0755 29756.6 2
148.112 55958.8 4
158.0964 73628.6 6
159.0441 19226.6 1
159.1043 99604.2 8
160.0756 221392.4 19
160.1121 148769.7 13
161.0593 13482.7 1
161.1198 15494.5 1
162.091 39004.5 3
172.1119 47118.7 4
173.1198 45252.7 4
174.0914 87263.5 7
175.0628 173391.3 15
175.0992 996062.3 88
176.0705 258800.8 22
176.107 348662.8 30
176.1433 399399.7 35
186.1273 52518.3 4
188.0706 4463012 396
188.1433 414532.3 36
189.0781 18690.7 1
189.1151 64967.2 5
190.1228 24003.8 2
202.0863 343885.5 30
203.0941 10284008 913
204.1018 3588875 318
204.1379 284012.5 25
216.1019 57120.4 5
217.1098 114658.4 10
230.1177 23026.5 2
232.1331 11251574 999
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