ACCESSION: MSBNK-BAFG-CSL23111010933
RECORD_TITLE: Ethyl 4-hydroxy-3-nitrobenzoate; 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$NAME: Ethyl 4-hydroxy-3-nitrobenzoate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-052u-7900000000-c5a6a28589552df1cac6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  45.9931 2.7 465
  51.0235 1.3 223
  64.0306 1.1 189
  65.0021 1.7 292
  79.018 1.7 292
  90.0101 1.1 189
  91.018 2.8 482
  92.0266 0.5 86
  92.997 2.3 396
  107.0149 2.4 413
  108.0219 5.8 999
  136.0561 1 172
  137.0121 5.6 964
  138.0197 4.2 723
//