ACCESSION: MSBNK-UFZ-UA006601
RECORD_TITLE: 4-methyl-7-aminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.13
AUTHORS: Muschket M, Brack W, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jäger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 66
CH$NAME: 4-methyl-7-aminocoumarin
CH$NAME: 7-amino-4-methylcoumarin
CH$NAME: 7-amino-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.063328528
CH$SMILES: Cc1cc(=O)oc2c1ccc(c2)N
CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
CH$LINK: CAS
26093-31-2
CH$LINK: CHEBI
51771
CH$LINK: KEGG
C01386
CH$LINK: PUBCHEM
CID:92249
CH$LINK: INCHIKEY
GLNDAGDHSLMOKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83285
CH$LINK: COMPTOX
DTXSID40885333
AC$INSTRUMENT: Q Exactive Plus 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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.892 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 176.0704
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-004i-0900000000-bdc5040854e4235f0f5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.018 C4H3O+ 1 67.0178 2.05
68.0132 C3H2NO+ 1 68.0131 1.54
77.0388 C6H5+ 1 77.0386 2.41
79.0543 C6H7+ 1 79.0542 0.96
80.0495 C5H6N+ 1 80.0495 0.79
91.0542 C7H7+ 1 91.0542 -0.18
93.0573 C6H7N+ 1 93.0573 0.01
93.0698 C7H9+ 1 93.0699 -0.35
94.0652 C6H8N+ 1 94.0651 0.39
103.0542 C8H7+ 1 103.0542 -0.34
104.0494 C7H6N+ 1 104.0495 -1
105.0699 C8H9+ 1 105.0699 -0.24
106.0652 C7H8N+ 1 106.0651 0.29
109.0648 C7H9O+ 1 109.0648 -0.33
110.0601 C6H8NO+ 1 110.06 0.59
115.0542 C9H7+ 1 115.0542 -0.19
116.0621 C9H8+ 1 116.0621 0.78
117.0573 C8H7N+ 1 117.0573 -0.26
118.0651 C8H8N+ 1 118.0651 -0.14
119.073 C8H9N+ 1 119.073 0.38
120.0807 C8H10N+ 1 120.0808 -0.26
130.0651 C9H8N+ 1 130.0651 -0.16
131.0491 C9H7O+ 1 131.0491 -0.33
131.0729 C9H9N+ 1 131.073 -0.14
132.0808 C9H10N+ 1 132.0808 -0.12
133.0522 C8H7NO+ 1 133.0522 -0.17
133.0648 C9H9O+ 1 133.0648 -0.19
134.06 C8H8NO+ 1 134.06 -0.18
136.0394 C7H6NO2+ 1 136.0393 0.73
143.0604 C9H7N2+ 1 143.0604 0.06
146.0599 C9H8NO+ 1 146.06 -0.66
148.0757 C9H10NO+ 1 148.0757 0.04
159.044 C10H7O2+ 1 159.0441 -0.51
176.0706 C10H10NO2+ 1 176.0706 -0.17
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.018 62962.1 1
68.0132 184086.7 5
77.0388 53726.8 1
79.0543 201944.3 6
80.0495 44523.3 1
91.0542 328850 10
93.0573 107143.1 3
93.0698 202986.5 6
94.0652 79960.2 2
103.0542 1263118 39
104.0494 64600.5 2
105.0699 1344933.8 42
106.0652 138603.1 4
109.0648 229611.4 7
110.0601 88971 2
115.0542 2883868.5 90
116.0621 49453.4 1
117.0573 6338315.5 198
118.0651 189200.1 5
119.073 57517.2 1
120.0807 11881722 372
130.0651 1367373.4 42
131.0491 445234.7 13
131.0729 1173452.1 36
132.0808 3051039.8 95
133.0522 625042.6 19
133.0648 337548.1 10
134.06 214944.1 6
136.0394 55948.4 1
143.0604 224187.8 7
146.0599 59391.3 1
148.0757 2106721.8 65
159.044 64863.8 2
176.0706 31903666 999
//
