ACCESSION: MSBNK-LCSB-LU072952
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 30; 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 4390
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4386
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 25198009.39258
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$SPLASH: splash10-0a4i-0900000000-c08974c7a8c70c1c362c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.51
  59.9853 CO3- 1 59.9853 -0.37
  60.9932 CHO3- 1 60.9931 0.54
  65.0397 C5H5- 1 65.0397 -0.35
  75.024 C6H3- 1 75.024 0.16
  77.0395 C6H5- 1 77.0397 -2.33
  93.0346 C6H5O- 1 93.0346 -0.05
  103.0187 C7H3O- 1 103.0189 -1.85
  105.0346 C7H5O- 1 105.0346 0.23
  107.0503 C7H7O- 1 107.0502 0.13
  108.0216 C6H4O2- 1 108.0217 -0.47
  119.0139 C7H3O2- 1 119.0139 0.78
  121.0295 C7H5O2- 1 121.0295 0.14
  123.0452 C7H7O2- 1 123.0452 0.02
  125.0609 C7H9O2- 1 125.0608 0.38
  133.0294 C8H5O2- 1 133.0295 -0.94
  147.0088 C8H3O3- 1 147.0088 0.22
  149.0244 C8H5O3- 1 149.0244 0.05
  151.04 C8H7O3- 1 151.0401 -0.12
  165.0192 C8H5O4- 1 165.0193 -0.56
  167.0863 C13H11- 1 167.0866 -1.65
  180.0585 C13H8O- 1 180.0581 2.63
  181.066 C13H9O- 1 181.0659 0.87
  183.0817 C13H11O- 1 183.0815 0.73
  197.0601 C13H9O2- 1 197.0608 -3.33
  211.0764 C14H11O2- 1 211.0765 -0.32
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  59.0138 51799.9 34
  59.9853 6171.5 4
  60.9932 9013.3 5
  65.0397 9742.1 6
  75.024 5698.1 3
  77.0395 18264.4 12
  93.0346 48812.5 32
  103.0187 3407.3 2
  105.0346 272819.6 180
  107.0503 1506202.5 999
  108.0216 13829.5 9
  119.0139 7162 4
  121.0295 750469.2 497
  123.0452 124505.7 82
  125.0609 26628.4 17
  133.0294 4219.6 2
  147.0088 229952 152
  149.0244 61667.2 40
  151.04 33012.7 21
  165.0192 49534.5 32
  167.0863 8618.6 5
  180.0585 5347.8 3
  181.066 23760.4 15
  183.0817 315577.5 209
  197.0601 3038 2
  211.0764 22902.9 15
//