ACCESSION: MSBNK-BAFG-CSL23111013608
RECORD_TITLE: Methyl 3-hydroxybenzoate; 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$NAME: Methyl 3-hydroxybenzoate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473
CH$SMILES: COC(=O)C1=CC(=CC=C1)O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
CH$LINK: CAS 19438-10-9
CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 7.88 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 153.0546
MS$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$SPLASH: splash10-014i-9000000000-fcec00f57698cc035219
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  37.0076 0.2 42
  38.0146 0.2 42
  39.0227 1 212
  41.0403 0.1 21
  51.022 0.2 42
  53.0015 0.2 42
  59.0123 0.3 63
  65.0381 4.7 999
  66.0463 1 212
  77.0394 1.1 233
  79.0183 0.2 42
  79.0551 0.2 42
  91.0547 0.1 21
  93.0334 1.2 255
  94.0386 1 212
  121.0345 0.3 63
//