ACCESSION: MSBNK-CASMI_2016-SM823305
RECORD_TITLE: Monoisobutyl 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 8233

CH$NAME: Monoisobutyl phthalate
CH$NAME: Isobutyl hydrogen phthalate
CH$NAME: 2-(2-methylpropoxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.08921
CH$SMILES: CC(C)COC(=O)C1=CC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
CH$LINK: CAS 30833-53-5
CH$LINK: PUBCHEM CID:92272
CH$LINK: INCHIKEY RZJSUWQGFCHNFS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83306
CH$LINK: COMPTOX DTXSID5052701

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

MS$FOCUSED_ION: BASE_PEAK 223.0963
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0965
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$SPLASH: splash10-0002-0900000000-13d64e3eb0a1e3e235be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.61
  65.0386 C5H5+ 1 65.0386 0.28
  93.0335 C6H5O+ 1 93.0335 -0.44
  121.0285 C7H5O2+ 1 121.0284 0.81
  121.0396 C6H5N2O+ 1 121.0396 0.03
  149.0234 C8H5O3+ 1 149.0233 0.81
  163.039 C9H7O3+ 1 163.039 0.32
  167.034 C8H7O4+ 1 167.0339 0.54
  181.0496 C9H9O4+ 1 181.0495 0.26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0701 6175170.5 51
  65.0386 483056.7 3
  93.0335 286859.9 2
  121.0285 3135443.2 25
  121.0396 373763 3
  149.0234 120885120 999
  163.039 1718959 14
  167.034 1964752.2 16
  181.0496 1583459.6 13
//