MassBank Record: UF420553



 Monoethyl phthalate; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420553
RECORD_TITLE: Monoethyl 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4205

CH$NAME: Monoethyl phthalate CH$NAME: Monoethyl phthalate CH$NAME: 2-Ethoxycarbonylbenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10O4 CH$EXACT_MASS: 194.0579 CH$SMILES: CCOC(=O)C1=CC=CC=C1C(O)=O CH$IUPAC: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) CH$LINK: CAS 2306-33-4 CH$LINK: CHEBI 70973 CH$LINK: PUBCHEM CID:75318 CH$LINK: INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 67856
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 20.516 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9995 MS$FOCUSED_ION: PRECURSOR_M/Z 193.0506 MS$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: splash10-2z00000000-7184720c787659f6ce3f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0398 C6H5- 1 77.0397 1.58 121.0295 C7H5O2- 1 121.0295 -0.39 121.0659 C8H9O- 1 121.0659 0.05 147.0087 C8H3O3- 1 147.0088 -0.26 149.0608 C9H9O2- 1 149.0608 0.02 165.0194 C8H5O4- 1 165.0193 0.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.0398 13716.6 168 121.0295 30584.7 376 121.0659 81089.3 999 147.0087 20544.8 253 149.0608 50903.9 627 165.0194 9619.9 118 //