ACCESSION: MSBNK-BAFG-CSL23111027270
RECORD_TITLE: Decyl hydrogen phthalate; 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$NAME: Decyl hydrogen phthalate
CH$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 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 16.185 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 305.1758
MS$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$SPLASH: splash10-056r-6900000000-b252bfa83b353895a639
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75.0242 29.9 59
  77.0397 502.8 999
  103.0186 6.9 13
  119.0149 16.6 32
  121.03 152.8 303
  134.0382 32.7 64
  147.0085 85.3 169
  151.1144 5.8 11
  153.1295 92.6 183
  155.1443 320.8 637
  231.1751 33.4 66
//