ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID3052696

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//