MassBank Record: MSBNK-BAFG-CSL23111010932
ACCESSION: MSBNK-BAFG-CSL23111010932
RECORD_TITLE: Ethyl 4-hydroxy-3-nitrobenzoate; LC-ESI-QTOF; MS2; 60 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$NAME: Ethyl 4-hydroxy-3-nitrobenzoate
CH$COMPOUND_CLASS:
CH$FORMULA: C9H9NO5
CH$EXACT_MASS: 211.0481
CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3
CH$LINK: CAS
19013-10-6
CH$LINK: INCHIKEY
FBHJNBWUGONVNS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 10.686 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 210.0408
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: splash10-0007-9200000000-a6aad066897240269d54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41.0024 0.3 99
41.999 0.2 66
43.0201 0.2 66
45.9927 3 999
51.0241 0.6 199
64.0308 0.8 266
65.0022 1.9 632
79.0183 0.3 99
90.0113 0.6 199
91.0181 1.9 632
92.027 0.6 199
92.9979 1.1 366
107.0125 0.6 199
108.0217 1.1 366
137.0136 1 333
138.0193 0.3 99
//