ACCESSION: MSBNK-UFZ-UF420554
RECORD_TITLE: Monoethyl 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 4205

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
CH$LINK: COMPTOX DTXSID3052696

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 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$SPLASH: splash10-00dj-0900000000-7caa3692e7c497a561fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0398 C6H5- 1 77.0397 1.67
  121.0295 C7H5O2- 1 121.0295 -0.26
  121.0659 C8H9O- 1 121.0659 0.36
  147.0087 C8H3O3- 1 147.0088 -0.26
  149.0608 C9H9O2- 1 149.0608 -0.08
  165.0192 C8H5O4- 1 165.0193 -0.53
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0398 11087.5 121
  121.0295 26996.8 295
  121.0659 91340.3 999
  147.0087 17665.4 193
  149.0608 58180.8 636
  165.0192 11614.3 127
//