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
//