MassBank Record: UF420451



 Monobenzyl phthalate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420451
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-ITFT; MS2; CE: 55; 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: 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$LINK: CHEMSPIDER 29430
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-0560-3900000000-aaa9182012f2cd8dccc3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0397 C6H5- 1 77.0397 0.19 105.0348 C7H5O- 1 105.0346 1.91 107.0503 C7H7O- 1 107.0502 0.63 183.0812 C13H11O- 1 183.0815 -1.97 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 77.0397 4192.5 652 105.0348 2782.9 433 107.0503 3234.3 503 183.0812 6417.5 999 //