ACCESSION: MSBNK-BAFG-CSL23111010928
RECORD_TITLE: Ethyl 4-hydroxy-3-nitrobenzoate; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000i-0900000000-ec18b52bb2e955c0a1b6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.993 1 56
  91.0186 2 112
  92.9976 1.4 79
  107.0135 2.9 163
  108.0215 6.4 361
  136.053 1 56
  137.0126 11.3 637
  138.0212 17.7 999
  182.0115 10.4 586
  210.0422 3.9 220
//