ACCESSION: MSBNK-LCSB-LU066805
RECORD_TITLE: Butylphthalyl butylglycolate; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 668
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9872
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9867
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butylphthalyl butylglycolate
CH$NAME: Butoxycarbonylmethyl butyl phthalate
CH$NAME: 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄O₆
CH$EXACT_MASS: 336.1573
CH$SMILES: CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC
CH$IUPAC: InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
CH$LINK: CAS 85-70-1
CH$LINK: PUBCHEM CID:6819
CH$LINK: INCHIKEY GOJCZVPJCKEBQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6560

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.947 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3414509.40625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0udi-2900000000-f54424c6465f48384c8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.75
  57.0699 C4H9+ 1 57.0699 -0.06
  65.0384 C5H5+ 1 65.0386 -3.31
  75.0229 C6H3+ 1 75.0229 -0.09
  121.0284 C7H5O2+ 1 121.0284 -0.36
  149.0233 C8H5O3+ 1 149.0233 -0.01
  152.062 C12H8+ 1 152.0621 -0.23
  153.07 C12H9+ 1 153.0699 0.69
  181.0645 C13H9O+ 1 181.0648 -1.87
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 2968.3 191
  57.0699 3173 204
  65.0384 3450 222
  75.0229 3274.2 211
  121.0284 6015.7 388
  149.0233 12550.7 810
  152.062 15471.5 999
  153.07 15062.3 972
  181.0645 5720.7 369
//