MassBank Record: SM823251



 Monoethyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM823251
RECORD_TITLE: Monoethyl 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 8232

CH$NAME: Monoethyl phthalate CH$NAME: 2-ethoxycarbonylbenzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10O4 CH$EXACT_MASS: 194.05791 CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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 8.186 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 193.0506 MS$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 2.3.1
PK$SPLASH: splash10-0007-0900000000-e3be2058874e4c54fcba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.037 C8H6O2- 1 134.0373 -2.67 147.0088 C8H3O3- 1 147.0088 -0.06 147.045 C9H7O2- 1 147.0452 -1.06 149.0607 C9H9O2- 1 149.0608 -0.78 165.0195 C8H5O4- 1 165.0193 0.76 179.0348 C9H7O4- 1 179.035 -1.25 193.0506 C10H9O4- 1 193.0506 -0.2 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.037 16750.9 109 147.0088 31771.2 207 147.045 4840.5 31 149.0607 55159.7 360 165.0195 5535.6 36 179.0348 6872.4 44 193.0506 152886.5 999 //