MassBank Record: MSBNK-BAFG-CSL23111027770
ACCESSION: MSBNK-BAFG-CSL23111027770
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 7-Amino-4-methylcoumarin
CH$COMPOUND_CLASS:
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.0633
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N
CH$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: INCHIKEY
GLNDAGDHSLMOKX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ufr-9100000000-ac4453119f4aa4971d2a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
37.0076 0.7 31
38.0147 0.8 35
39.0232 4.4 197
40.0185 0.9 40
41.0386 0.7 31
42.0333 0.9 40
50.0152 3.2 143
51.023 19.5 873
52.0311 0.8 35
53.0392 1.3 58
54.0328 0.7 31
62.0153 1.3 58
63.0232 3.7 165
65.0386 3.6 161
66.0465 2.7 120
67.0427 0.5 22
68.0143 1.1 49
74.015 0.4 17
75.023 0.8 35
76.0321 1.1 49
77.0388 22.3 999
78.0327 0.7 31
78.0463 1.6 71
79.047 0.8 35
80.0495 1.2 53
89.038 1.8 80
91.0553 3 134
92.0496 1.5 67
93.0575 4.7 210
101.0374 0.5 22
102.0463 2.1 94
103.0549 3.7 165
104.0497 6.8 304
117.0565 1.9 85
118.0654 2 89
130.0658 1.4 62
//