ACCESSION: MSBNK-UFZ-UF420453
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4204

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=CC=CC=C1C(=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$LINK: CHEBI 132612
CH$LINK: PUBCHEM CID:31736
CH$LINK: INCHIKEY XIKIUQUXDNHBFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29430
CH$LINK: COMPTOX DTXSID9043938

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.562 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.0665
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-0910000000-361ba129494110a999dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0398 C6H5- 1 77.0397 1.38
  105.0346 C7H5O- 1 105.0346 0.53
  107.0502 C7H7O- 1 107.0502 0.06
  147.0089 C8H3O3- 1 147.0088 0.78
  149.0245 C8H5O3- 1 149.0244 0.69
  183.0815 C13H11O- 1 183.0815 -0.47
  211.0763 C14H11O2- 1 211.0765 -0.49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0398 10972.6 26
  105.0346 24441.4 58
  107.0502 33827.2 81
  147.0089 9092.5 21
  149.0245 10868 26
  183.0815 416286.8 999
  211.0763 91779.7 220
//