MassBank Record: SM823154



 Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM823154
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8231

CH$NAME: Monobenzyl phthalate CH$NAME: 2-phenylmethoxycarbonylbenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12O4 CH$EXACT_MASS: 256.07356 CH$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$LINK: PUBCHEM CID:31736 CH$LINK: INCHIKEY XIKIUQUXDNHBFR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29430
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.562 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0662 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a59-0970000000-fa1c2407813f2b87e224 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0446 C7H7O2- 1 123.0452 -4.51 133.0293 C8H5O2- 1 133.0295 -1.66 137.0608 C8H9O2- 1 137.0608 -0.3 147.0087 C8H3O3- 1 147.0088 -0.38 149.0244 C8H5O3- 1 149.0244 -0.21 151.04 C8H7O3- 1 151.0401 -0.66 165.0192 C8H5O4- 1 165.0193 -1.09 179.0349 C9H7O4- 1 179.035 -0.4 180.0579 C13H8O- 1 180.0581 -0.83 181.0661 C13H9O- 1 181.0659 1.34 183.0815 C13H11O- 1 183.0815 -0.16 190.9984 C9H3O5- 1 190.9986 -0.79 197.0609 C13H9O2- 1 197.0608 0.49 211.0764 C14H11O2- 1 211.0765 -0.33 227.0718 C14H11O3- 1 227.0714 2.03 237.0556 C15H9O3- 1 237.0557 -0.5 255.0663 C15H11O4- 1 255.0663 0.12 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 123.0446 72716.9 60 133.0293 13640.4 11 137.0608 12884.2 10 147.0087 229745.8 191 149.0244 129351 107 151.04 98435.6 82 165.0192 36924.7 30 179.0349 72406.4 60 180.0579 3600.2 2 181.0661 29509.5 24 183.0815 1148045.8 956 190.9984 22027.6 18 197.0609 27306.3 22 211.0764 277068.8 230 227.0718 5298.5 4 237.0556 24927.8 20 255.0663 1199197.5 999 //