ACCESSION: MSBNK-LCSB-LU072953
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 45; 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 4400
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4398
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 26595547.85938
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$SPLASH: splash10-0ab9-1900000000-3cef13c451a739d6521e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.38
  60.9931 CHO3- 1 60.9931 -0.65
  65.0396 C5H5- 1 65.0397 -0.71
  75.024 C6H3- 1 75.024 -0.04
  77.0397 C6H5- 1 77.0397 -0.05
  93.0346 C6H5O- 1 93.0346 -0.38
  103.019 C7H3O- 1 103.0189 0.3
  105.0346 C7H5O- 1 105.0346 -0.13
  107.0502 C7H7O- 1 107.0502 -0.16
  108.0217 C6H4O2- 1 108.0217 0.17
  119.0138 C7H3O2- 1 119.0139 -0.63
  121.0295 C7H5O2- 1 121.0295 -0.18
  123.0451 C7H7O2- 1 123.0452 -0.29
  125.0606 C7H9O2- 1 125.0608 -1.88
  147.0087 C8H3O3- 1 147.0088 -0.2
  149.0243 C8H5O3- 1 149.0244 -0.87
  151.0399 C8H7O3- 1 151.0401 -1.43
  165.0194 C8H5O4- 1 165.0193 0.18
  180.0581 C13H8O- 1 180.0581 0.35
  181.0661 C13H9O- 1 181.0659 1.29
  183.0816 C13H11O- 1 183.0815 0.15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0138 44810.3 91
  60.9931 6135.2 12
  65.0396 5301.7 10
  75.024 47220.6 96
  77.0397 11278.6 23
  93.0346 75602 154
  103.019 21644.4 44
  105.0346 149366.7 305
  107.0502 488214.7 999
  108.0217 17180.4 35
  119.0138 24082.1 49
  121.0295 467495.3 956
  123.0451 71881.3 147
  125.0606 6027.9 12
  147.0087 157175 321
  149.0243 28448 58
  151.0399 11036.8 22
  165.0194 34576.7 70
  180.0581 7953 16
  181.0661 21656 44
  183.0816 33766.7 69
//