ACCESSION: MSBNK-UFZ-WANA2431213166PH
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00fr-0900000000-4dd9faeb48f33c4170ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -4.53
67.0177 C4H3O+ 1 67.0178 -2.46
68.013 C3H2NO+ 1 68.0131 -1.88
77.0386 C6H5+ 1 77.0386 0.08
79.0542 C6H7+ 1 79.0542 -0.74
80.0495 C5H6N+ 1 80.0495 -0.01
81.0702 C6H9+ 1 81.0699 4.58
91.0542 C7H7+ 1 91.0542 0.02
92.0494 C6H6N+ 1 92.0495 -1.29
93.0573 C6H7N+ 1 93.0573 0.44
93.0699 C7H9+ 1 93.0699 0.08
94.0652 C6H8N+ 1 94.0651 0.34
95.0488 C6H7O+ 1 95.0491 -3.86
103.0542 C8H7+ 1 103.0542 0.22
104.0496 C7H6N+ 1 104.0495 1.2
105.0572 C7H7N+ 1 105.0573 -0.56
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 0.16
109.0648 C7H9O+ 1 109.0648 -0.15
110.0598 C6H8NO+ 1 110.06 -2.2
115.0543 C9H7+ 1 115.0542 0.39
116.062 C9H8+ 1 116.0621 -0.13
117.0573 C8H7N+ 1 117.0573 0.35
118.0651 C8H8N+ 1 118.0651 -0.11
119.0729 C8H9N+ 1 119.073 -0.18
120.0808 C8H10N+ 1 120.0808 0.01
121.0645 C8H9O+ 1 121.0648 -2.02
130.0651 C9H8N+ 1 130.0651 0.17
131.0491 C9H7O+ 1 131.0491 -0.25
131.0729 C9H9N+ 1 131.073 -0.06
132.0808 C9H10N+ 1 132.0808 0.06
133.0522 C8H7NO+ 1 133.0522 -0.33
133.0649 C9H9O+ 1 133.0648 0.8
134.0601 C8H8NO+ 1 134.06 0.25
136.0393 C7H6NO2+ 1 136.0393 -0.25
146.06 C9H8NO+ 1 146.06 -0.14
147.0679 C9H9NO+ 1 147.0679 0.38
148.0757 C9H10NO+ 1 148.0757 0.17
159.0434 C10H7O2+ 1 159.0441 -3.92
176.0706 C10H10NO2+ 1 176.0706 0.25
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
54.0336 18115.6 4
67.0177 12212.9 3
68.013 33816.9 9
77.0386 14946.7 4
79.0542 61954.6 16
80.0495 9734.1 2
81.0702 5376.7 1
91.0542 79758.2 21
92.0494 8319.3 2
93.0573 38985.7 10
93.0699 87369.2 23
94.0652 47689.6 12
95.0488 5812.4 1
103.0542 533919.6 144
104.0496 15081 4
105.0572 32539.6 8
105.0699 304038.1 82
106.0651 41552.5 11
109.0648 31261.8 8
110.0598 13877.4 3
115.0543 635878.6 171
116.062 16715.9 4
117.0573 1022030.2 275
118.0651 58106.2 15
119.0729 22823.2 6
120.0808 3700669.2 999
121.0645 15170.3 4
130.0651 299439.2 80
131.0491 137364 37
131.0729 309899 83
132.0808 585568.2 158
133.0522 331954.8 89
133.0649 27234.9 7
134.0601 62557.1 16
136.0393 33037.9 8
146.06 20591.7 5
147.0679 22061.1 5
148.0757 476087 128
159.0434 5706.9 1
176.0706 3542612.8 956
//
