MassBank Record: SM823305



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


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //