ACCESSION: MSBNK-KWR-KW103803
RECORD_TITLE: dibutyladipate; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1038

CH$NAME: dibutyladipate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₆O₄
CH$EXACT_MASS: 258.1831
CH$SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
CH$LINK: CAS 105-99-7
CH$LINK: CHEBI 34686
CH$LINK: KEGG C14253
CH$LINK: PUBCHEM CID:7784
CH$LINK: INCHIKEY XTJFFFGAUHQWII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7496
CH$LINK: COMPTOX DTXSID2021866

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 28.446 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 259.1896
MS$FOCUSED_ION: PRECURSOR_M/Z 259.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-004r-0900000000-38a90d6516e9f2547e01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0491 C5H7O+ 1 83.0491 -1.01
  101.0596 C5H9O2+ 1 101.0597 -1.19
  111.0439 C6H7O2+ 1 111.0441 -1.13
  129.0545 C6H9O3+ 1 129.0546 -1.14
  153.9926 C9NO2+ 1 153.9924 1.89
  157.1222 C9H17O2+ 1 157.1223 -0.92
  185.1169 C10H17O3+ 1 185.1172 -1.58
  203.1272 C10H19O4+ 1 203.1278 -3.05
  253.0008 C13H3NO5+ 1 253.0006 1.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0491 37452 13
  101.0596 124764.1 45
  111.0439 797574.8 290
  129.0545 2741689.2 999
  153.9926 2797.8 1
  157.1222 45708.3 16
  185.1169 2265115 825
  203.1272 3837.9 1
  253.0008 2818.4 1
//