ACCESSION: MSBNK-LCSB-LU043206
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 90; 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 9213
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9212
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 38531733
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: splash10-01p9-0900000000-3541d56e3f88f9193e57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.96
56.0495 C3H6N+ 1 56.0495 0.24
58.0652 C3H8N+ 1 58.0651 0.8
65.0385 C5H5+ 1 65.0386 -1.24
67.0178 C4H3O+ 1 67.0178 -0.41
67.0542 C5H7+ 1 67.0542 0.15
68.0131 C3H2NO+ 1 68.0131 -0.19
70.065 C4H8N+ 1 70.0651 -1.69
72.0807 C4H10N+ 1 72.0808 -0.43
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.11
81.0698 C6H9+ 1 81.0699 -0.63
82.0651 C5H8N+ 1 82.0651 -0.23
89.0386 C7H5+ 1 89.0386 -0.22
91.0542 C7H7+ 1 91.0542 0.25
92.0494 C6H6N+ 1 92.0495 -0.7
93.0574 C6H7N+ 1 93.0573 0.64
93.0699 C7H9+ 1 93.0699 0.45
94.065 C6H8N+ 1 94.0651 -1.21
95.0492 C6H7O+ 1 95.0491 0.42
96.0444 C5H6NO+ 1 96.0444 0.48
102.0466 C8H6+ 1 102.0464 1.71
103.0542 C8H7+ 1 103.0542 -0.04
104.0495 C7H6N+ 1 104.0495 0.24
104.062 C8H8+ 1 104.0621 -0.74
105.0699 C8H9+ 1 105.0699 0.4
106.0651 C7H8N+ 1 106.0651 -0.04
107.0493 C7H7O+ 1 107.0491 1.05
109.0648 C7H9O+ 1 109.0648 0.2
110.0601 C6H8NO+ 1 110.06 0.26
115.0542 C9H7+ 1 115.0542 0.17
116.0621 C9H8+ 1 116.0621 0.14
117.0573 C8H7N+ 1 117.0573 -0.06
117.0698 C9H9+ 1 117.0699 -0.28
118.0651 C8H8N+ 1 118.0651 -0.09
119.073 C8H9N+ 1 119.073 0.46
119.0858 C9H11+ 1 119.0855 2.48
120.0808 C8H10N+ 1 120.0808 0.23
121.0648 C8H9O+ 1 121.0648 0.12
122.06 C7H8NO+ 1 122.06 -0.38
128.0495 C9H6N+ 1 128.0495 0.43
128.0621 C10H8+ 1 128.0621 0.05
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.59
131.0492 C9H7O+ 1 131.0491 0.65
131.0729 C9H9N+ 1 131.073 -0.67
132.057 C9H8O+ 1 132.057 0.56
132.0808 C9H10N+ 1 132.0808 -0.07
133.0522 C8H7NO+ 1 133.0522 0.14
133.0647 C9H9O+ 1 133.0648 -0.46
133.0885 C9H11N+ 1 133.0886 -0.62
134.0601 C8H8NO+ 1 134.06 0.16
134.0965 C9H12N+ 1 134.0964 0.32
135.0805 C9H11O+ 1 135.0804 0.16
136.076 C8H10NO+ 1 136.0757 2.11
138.0914 C8H12NO+ 1 138.0913 0.57
141.0702 C11H9+ 1 141.0699 2.03
142.0652 C10H8N+ 1 142.0651 0.66
143.073 C10H9N+ 1 143.073 0.46
144.0808 C10H10N+ 1 144.0808 0.27
145.0522 C9H7NO+ 1 145.0522 0.24
145.0649 C10H9O+ 1 145.0648 0.85
145.0886 C10H11N+ 1 145.0886 -0.14
146.0601 C9H8NO+ 1 146.06 0.15
146.0964 C10H12N+ 1 146.0964 0.09
147.0678 C9H9NO+ 1 147.0679 -0.15
147.1043 C10H13N+ 1 147.1043 0.52
148.0756 C9H10NO+ 1 148.0757 -0.85
148.1121 C10H14N+ 1 148.1121 0.02
150.0912 C9H12NO+ 1 150.0913 -1
156.081 C11H10N+ 1 156.0808 1.23
157.0886 C11H11N+ 1 157.0886 -0.02
158.06 C10H8NO+ 1 158.06 -0.34
158.0966 C11H12N+ 1 158.0964 1.35
159.0442 C10H7O2+ 1 159.0441 0.87
159.0678 C10H9NO+ 1 159.0679 -0.51
160.0757 C10H10NO+ 1 160.0757 0.09
161.0596 C10H9O2+ 1 161.0597 -0.71
161.0836 C10H11NO+ 1 161.0835 0.29
161.1198 C11H15N+ 1 161.1199 -0.8
171.1045 C12H13N+ 1 171.1043 1.28
172.112 C12H14N+ 1 172.1121 -0.48
173.0595 C11H9O2+ 1 173.0597 -1.26
173.0835 C11H11NO+ 1 173.0835 -0.32
174.0556 C10H8NO2+ 1 174.055 3.6
174.0677 C11H10O2+ 1 174.0675 0.95
174.0914 C11H12NO+ 1 174.0913 0.13
174.1281 C12H16N+ 1 174.1277 2.27
175.0629 C10H9NO2+ 1 175.0628 0.46
175.0992 C11H13NO+ 1 175.0992 0.24
176.0706 C10H10NO2+ 1 176.0706 -0.31
176.107 C11H14NO+ 1 176.107 0.25
176.1434 C12H18N+ 1 176.1434 0.2
186.0919 C12H12NO+ 1 186.0913 2.95
188.0706 C11H10NO2+ 1 188.0706 0.17
189.0787 C11H11NO2+ 1 189.0784 1.48
192.0417 C13H6NO+ 1 192.0444 -14.02
192.1022 C11H14NO2+ 1 192.1019 1.77
202.0863 C12H12NO2+ 1 202.0863 0.33
203.094 C12H13NO2+ 1 203.0941 -0.47
204.1021 C12H14NO2+ 1 204.1019 0.98
216.102 C13H14NO2+ 1 216.1019 0.5
232.1332 C14H18NO2+ 1 232.1332 -0.09
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
53.0386 50356.8 5
55.0179 22565.4 2
56.0495 11893.8 1
58.0652 14446.2 1
65.0385 52444.4 5
67.0178 189898.9 19
67.0542 31944.7 3
68.0131 429809.7 44
70.065 11785.2 1
72.0807 24561.9 2
77.0386 33849.5 3
79.0542 267617 27
81.0698 13445.9 1
82.0651 10764.5 1
89.0386 12104.5 1
91.0542 623854.4 64
92.0494 22470 2
93.0574 21647.8 2
93.0699 278367.3 28
94.065 13718.6 1
95.0492 130744.5 13
96.0444 31864.2 3
102.0466 14876 1
103.0542 723399.1 74
104.0495 221603.8 22
104.062 103879.3 10
105.0699 742022.6 76
106.0651 148413.6 15
107.0493 22597.9 2
109.0648 127281.4 13
110.0601 34660.3 3
115.0542 832406.6 85
116.0621 1028495.4 106
117.0573 461385.1 47
117.0698 287602.5 29
118.0651 304218.2 31
119.073 214758.8 22
119.0858 14505.4 1
120.0808 187390.5 19
121.0648 362670 37
122.06 100875.2 10
128.0495 22395 2
128.0621 24462.5 2
129.0698 44467.6 4
130.0652 314867.1 32
131.0492 567227.1 58
131.0729 122542.4 12
132.057 1430234 147
132.0808 1311536.2 135
133.0522 18869.4 1
133.0647 152104.8 15
133.0885 81344.2 8
134.0601 54576.2 5
134.0965 82824.7 8
135.0805 17840.6 1
136.076 16189.1 1
138.0914 21593.5 2
141.0702 10036.9 1
142.0652 134108 13
143.073 180335.1 18
144.0808 763039.2 78
145.0522 81612.5 8
145.0649 41130.2 4
145.0886 35153 3
146.0601 424903.8 43
146.0964 339431.8 35
147.0678 276082.8 28
147.1043 50214 5
148.0756 45079.3 4
148.1121 228142.7 23
150.0912 17931.6 1
156.081 15961.8 1
157.0886 21432.9 2
158.06 35882.1 3
158.0966 133584.5 13
159.0442 77629.2 8
159.0678 47716.9 4
160.0757 6391415 659
161.0596 72142.5 7
161.0836 26711.5 2
161.1198 87655.2 9
171.1045 13357.5 1
172.112 87559.7 9
173.0595 12627.6 1
173.0835 18148.3 1
174.0556 40122.6 4
174.0677 454802 46
174.0914 779453.8 80
174.1281 40424.9 4
175.0629 42770.9 4
175.0992 301785.8 31
176.0706 21638.3 2
176.107 38676.3 3
176.1434 205914.6 21
186.0919 10387.4 1
188.0706 9687349 999
189.0787 9928.3 1
192.0417 56352.3 5
192.1022 10674.3 1
202.0863 369771.6 38
203.094 33260.3 3
204.1021 35886.7 3
216.102 76354.3 7
232.1332 33076.7 3
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