ACCESSION: MSBNK-LCSB-LU072954
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 60; 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 4373
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4371
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 30084706.59375
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$SPLASH: splash10-05i0-4900000000-2f16bf62212aa779d760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.7
  65.0398 C5H5- 1 65.0397 1.29
  75.024 C6H3- 1 75.024 -0.15
  93.0345 C6H5O- 1 93.0346 -0.46
  103.019 C7H3O- 1 103.0189 0.52
  105.0346 C7H5O- 1 105.0346 0.01
  107.0502 C7H7O- 1 107.0502 -0.37
  108.0216 C6H4O2- 1 108.0217 -0.54
  119.0138 C7H3O2- 1 119.0139 -0.38
  121.0295 C7H5O2- 1 121.0295 -0.3
  123.0451 C7H7O2- 1 123.0452 -0.36
  147.0087 C8H3O3- 1 147.0088 -0.2
  149.0243 C8H5O3- 1 149.0244 -0.87
  165.0192 C8H5O4- 1 165.0193 -0.93
  180.0573 C13H8O- 1 180.0581 -4.23
  181.0662 C13H9O- 1 181.0659 1.63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0138 48598.4 228
  65.0398 5228.5 24
  75.024 182161.5 854
  93.0345 76733 360
  103.019 38306.8 179
  105.0346 67139.5 315
  107.0502 100236.4 470
  108.0216 10122 47
  119.0138 29490.3 138
  121.0295 212913 999
  123.0451 35512.3 166
  147.0087 71492.6 335
  149.0243 11302.5 53
  165.0192 15655.9 73
  180.0573 3231.7 15
  181.0662 4443.7 20
//