ACCESSION: MSBNK-UFZ-WANA2431237762PH
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: 7-Amino-4-methylcoumarin
CH$NAME: 7-amino-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.063328528
CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12
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
26941-42-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.791 min
MS$FOCUSED_ION: BASE_PEAK 176.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18525778
MS$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$SPLASH: splash10-00di-0900000000-fcff36a39d012829f643
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -3.54
67.0178 C4H3O+ 1 67.0178 -0.3
67.0541 C5H7+ 1 67.0542 -1.68
68.013 C3H2NO+ 1 68.0131 -1.54
77.0386 C6H5+ 1 77.0386 -0.11
79.0542 C6H7+ 1 79.0542 0.13
80.0494 C5H6N+ 1 80.0495 -0.49
81.07 C6H9+ 1 81.0699 0.91
91.0543 C7H7+ 1 91.0542 0.94
92.0496 C6H6N+ 1 92.0495 0.95
93.0574 C6H7N+ 1 93.0573 1.18
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.75
95.0491 C6H7O+ 1 95.0491 -0.01
103.0543 C8H7+ 1 103.0542 0.81
104.0495 C7H6N+ 1 104.0495 0.17
105.0574 C7H7N+ 1 105.0573 0.75
105.0699 C8H9+ 1 105.0699 0.65
106.0652 C7H8N+ 1 106.0651 1.1
109.0649 C7H9O+ 1 109.0648 1.18
110.0601 C6H8NO+ 1 110.06 0.5
115.0544 C9H7+ 1 115.0542 1.12
116.0623 C9H8+ 1 116.0621 1.71
117.0574 C8H7N+ 1 117.0573 1.07
118.0653 C8H8N+ 1 118.0651 1.06
119.0731 C8H9N+ 1 119.073 1.23
120.0808 C8H10N+ 1 120.0808 0.46
121.0648 C8H9O+ 1 121.0648 0.12
130.0653 C9H8N+ 1 130.0651 0.99
131.0492 C9H7O+ 1 131.0491 0.8
131.073 C9H9N+ 1 131.073 0.52
132.0809 C9H10N+ 1 132.0808 0.64
133.0523 C8H7NO+ 1 133.0522 0.36
134.0601 C8H8NO+ 1 134.06 0.25
136.0394 C7H6NO2+ 1 136.0393 0.98
146.0601 C9H8NO+ 1 146.06 0.38
147.068 C9H9NO+ 1 147.0679 0.79
148.0758 C9H10NO+ 1 148.0757 0.68
176.0708 C10H10NO2+ 1 176.0706 0.94
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.0336 18745.7 4
67.0178 10328.5 2
67.0541 9809.6 2
68.013 43851 10
77.0386 64747 15
79.0542 117442.5 28
80.0494 25295.9 6
81.07 10208.6 2
91.0543 137869.6 33
92.0496 23381.9 5
93.0574 100812.6 24
93.0699 195207.7 47
94.0652 109011.6 26
95.0491 9999.8 2
103.0543 1074640.4 258
104.0495 31307.3 7
105.0574 86451.7 20
105.0699 281619.7 67
106.0652 83446.3 20
109.0649 28190.3 6
110.0601 18143.1 4
115.0544 683918.5 164
116.0623 17637 4
117.0574 950838.1 229
118.0653 131020.5 31
119.0731 65399.5 15
120.0808 4145084 999
121.0648 21899.6 5
130.0653 343489.7 82
131.0492 148896.2 35
131.073 310983.6 74
132.0809 335610.6 80
133.0523 486338.9 117
134.0601 66166.6 15
136.0394 38101.6 9
146.0601 31115.4 7
147.068 35283.8 8
148.0758 344509.3 83
176.0708 1607593.6 387
//
