ACCESSION: MSBNK-CASMI_2016-SM864653
RECORD_TITLE: Propylparaben; 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 8646

CH$NAME: Propylparaben
CH$NAME: Propyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.07864
CH$SMILES: CCCOC(=O)c1ccc(O)cc1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
CH$LINK: CAS 94-13-3
CH$LINK: CHEBI 32063
CH$LINK: KEGG D01422
CH$LINK: PUBCHEM CID:7175
CH$LINK: INCHIKEY QELSKZZBTMNZEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6907
CH$LINK: COMPTOX DTXSID4022527

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 10.136 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 112.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0714
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$SPLASH: splash10-004i-0900000000-a528bf6bd610eaa4d56d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0166 C7H4O3- 1 136.0166 -0.22
  137.0244 C7H5O3- 1 137.0244 -0.02
  179.0714 C10H11O3- 1 179.0714 0.15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  136.0166 334080.8 240
  137.0244 315630.1 226
  179.0714 1389416.5 999
//