ACCESSION: MSBNK-BAFG-CSL23111027173
RECORD_TITLE: Decyl hydrogen phthalate; LC-ESI-QTOF; MS2; 130 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$NAME: Decyl hydrogen phthalate
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₆O₄
CH$EXACT_MASS: 306.1831
CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20)
CH$LINK: CAS 24539-60-4
CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 16.185 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 307.1904
MS$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$SPLASH: splash10-000i-9000000000-52b46d063325c672e72c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.9998 1.1 23
  37.0078 13 272
  38.0031 0.7 14
  38.0154 10.5 220
  39.0233 47.6 999
  41.0389 3.3 69
  50.0149 1.3 27
  51.0226 0.6 12
  53.0017 0.7 14
  62.0135 0.7 14
  63.0224 1 20
  65.0391 3.3 69
  74.0154 1.6 33
//