ACCESSION: MSBNK-UFZ-WANA3087155BE0PH
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: 7-(Ethylamino)-4-methylcoumarin
CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CH$NAME: 7-(ethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.094628656
CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1
CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3
CH$LINK: CAS
91-44-1
CH$LINK: PUBCHEM
CID:120061
CH$LINK: INCHIKEY
OTNIKUTWXUODJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
107184
CH$LINK: COMPTOX
DTXSID1067417
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
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 9.685 min
MS$FOCUSED_ION: BASE_PEAK 204.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33868312
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: splash10-0udi-0890000000-4532f0a1318dead31a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.013 C3H2NO+ 1 68.0131 -1.76
91.0543 C7H7+ 1 91.0542 0.62
96.0445 C5H6NO+ 1 96.0444 0.8
103.0542 C8H7+ 1 103.0542 -0.27
105.07 C8H9+ 1 105.0699 0.81
106.0652 C7H8N+ 1 106.0651 0.82
115.0544 C9H7+ 1 115.0542 1.11
117.0574 C8H7N+ 1 117.0573 0.66
117.0699 C9H9+ 1 117.0699 0.31
118.0652 C8H8N+ 1 118.0651 0.59
119.073 C8H9N+ 1 119.073 0.53
120.0809 C8H10N+ 1 120.0808 0.97
128.0623 C10H8+ 1 128.0621 2.16
130.0652 C9H8N+ 1 130.0651 0.75
131.0493 C9H7O+ 1 131.0491 1.49
131.073 C9H9N+ 1 131.073 0.51
132.0809 C9H10N+ 1 132.0808 0.63
133.0649 C9H9O+ 1 133.0648 1.12
134.0601 C8H8NO+ 1 134.06 0.34
134.0965 C9H12N+ 1 134.0964 0.5
138.0916 C8H12NO+ 1 138.0913 1.64
143.0733 C10H9N+ 1 143.073 2.55
143.0853 C11H11+ 1 143.0855 -1.73
144.0809 C10H10N+ 1 144.0808 1.16
145.0887 C10H11N+ 1 145.0886 0.73
146.0602 C9H8NO+ 1 146.06 0.88
147.068 C9H9NO+ 1 147.0679 0.98
148.1122 C10H14N+ 1 148.1121 0.81
158.0966 C11H12N+ 1 158.0964 0.87
159.1045 C11H13N+ 1 159.1043 1.53
160.1122 C11H14N+ 1 160.1121 0.66
161.0836 C10H11NO+ 1 161.0835 0.7
162.0914 C10H12NO+ 1 162.0913 0.51
164.0707 C9H10NO2+ 1 164.0706 0.36
174.0916 C11H12NO+ 1 174.0913 1.27
175.063 C10H9NO2+ 1 175.0628 1.32
176.0707 C10H10NO2+ 1 176.0706 0.71
176.1071 C11H14NO+ 1 176.107 0.84
189.0787 C11H11NO2+ 1 189.0784 1.26
204.102 C12H14NO2+ 1 204.1019 0.66
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
68.013 28361.4 8
91.0543 48097 14
96.0445 19296.7 5
103.0542 35169.8 10
105.07 40964.7 11
106.0652 29150.2 8
115.0544 24768.6 7
117.0574 37368.4 10
117.0699 24088 7
118.0652 69102.6 20
119.073 45003 13
120.0809 48728.4 14
128.0623 11094.5 3
130.0652 204332 59
131.0493 16585.8 4
131.073 166371.1 48
132.0809 148429 43
133.0649 5890.7 1
134.0601 17346.5 5
134.0965 29103.1 8
138.0916 9117.1 2
143.0733 6971.2 2
143.0853 3775.1 1
144.0809 128406.4 37
145.0887 81157.6 23
146.0602 50440.9 14
147.068 93962.6 27
148.1122 1005329.9 293
158.0966 60463.5 17
159.1045 18842.7 5
160.1122 311873.3 91
161.0836 126474.3 36
162.0914 28692.4 8
164.0707 17467.8 5
174.0916 12403.4 3
175.063 86164.2 25
176.0707 40717.7 11
176.1071 264703.9 77
189.0787 56789.4 16
204.102 3423247.8 999
//
