ACCESSION: MSBNK-LCSB-LU072955
RECORD_TITLE: Monobenzyl phthalate; 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 729
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 4408
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4407
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Monobenzyl phthalate
CH$NAME: 2-phenylmethoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.0736
CH$SMILES: OC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
CH$LINK: CAS 2528-16-7
CH$LINK: PUBCHEM CID:31736
CH$LINK: INCHIKEY XIKIUQUXDNHBFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29430

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 16.658 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23171610.11523
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$SPLASH: splash10-004i-9400000000-c1bf38ca0cf667eebf7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.44
  65.0394 C5H5- 1 65.0397 -4.46
  75.0241 C6H3- 1 75.024 0.36
  93.0346 C6H5O- 1 93.0346 0.12
  103.019 C7H3O- 1 103.0189 0.74
  105.0345 C7H5O- 1 105.0346 -1
  107.0502 C7H7O- 1 107.0502 -0.3
  108.0217 C6H4O2- 1 108.0217 0.38
  119.0139 C7H3O2- 1 119.0139 0.59
  121.0295 C7H5O2- 1 121.0295 0.14
  123.0452 C7H7O2- 1 123.0452 0.64
  147.0085 C8H3O3- 1 147.0088 -1.65
  149.0246 C8H5O3- 1 149.0244 0.97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0138 32400.1 120
  65.0394 2256.4 8
  75.0241 268516.5 999
  93.0346 37321.3 138
  103.019 25688.4 95
  105.0345 16267.1 60
  107.0502 17643.4 65
  108.0217 4557 16
  119.0139 11687.3 43
  121.0295 74133 275
  123.0452 9759.9 36
  147.0085 16353.7 60
  149.0246 3263.5 12
//