MassBank Record: MSBNK-BAFG-CSL23111027262
ACCESSION: MSBNK-BAFG-CSL23111027262
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-7900000000-f192fe0fdf4f2bff3a94
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
75.0239 41.7 62
77.0399 667.3 999
103.0194 11.3 16
119.015 29.3 43
121.0307 196.4 294
134.037 24.3 36
147.0093 102.9 154
151.1146 13.4 20
153.13 111.4 166
155.1451 365.1 546
231.1761 29.8 44
//
system version 2.2.6-SNAPSHOT