MassBank Record: MSBNK-BAFG-CSL23111011229
ACCESSION: MSBNK-BAFG-CSL23111011229
RECORD_TITLE: Esculetin; LC-ESI-QTOF; MS2; 50 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$NAME: Esculetin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.0266
CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: CAS
305-01-1
CH$LINK: INCHIKEY
ILEDWLMCKZNDJK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.732 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0193
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: splash10-002u-9200000000-62ac5327868dbd88bf8c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41.0033 4.9 401
51.0237 1.3 106
65.0026 0.8 65
65.0394 2.6 212
67.0189 2.4 196
75.0242 1.1 90
77.0388 3.2 262
79.0186 5.4 442
81.0343 2 163
82.0053 1.3 106
89.0394 12.2 999
93.0345 4.1 335
104.0262 1.7 139
105.0346 3.3 270
107.0135 1.1 90
119.0136 0.7 57
121.0305 1.2 98
133.0293 1.2 98
//