MassBank Record: SM823351



 Monoisobutyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM823351
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 10.353 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 221.0818 MS$FOCUSED_ION: PRECURSOR_M/Z 221.0819 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$SPLASH: splash10-0089-0930000000-d249a5cd21193a8a3cd2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0372 C8H6O2- 1 134.0373 -1.19 135.0451 C8H7O2- 1 135.0452 -0.26 147.0087 C8H3O3- 1 147.0088 -0.38 147.0815 C10H11O- 1 147.0815 -0.49 149.0972 C10H13O- 1 149.0972 -0.23 151.0401 C8H7O3- 1 151.0401 0.35 159.0818 C11H11O- 1 159.0815 1.79 165.0192 C8H5O4- 1 165.0193 -0.62 175.0762 C11H11O2- 1 175.0765 -1.18 177.092 C11H13O2- 1 177.0921 -0.45 179.035 C9H7O4- 1 179.035 0.37 190.9988 C9H3O5- 1 190.9986 1.04 193.0869 C11H13O3- 1 193.087 -0.56 221.0819 C12H13O4- 1 221.0819 -0.32 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 134.0372 1835865.6 999 135.0451 96734.3 52 147.0087 268008.2 145 147.0815 43247.6 23 149.0972 324853.7 176 151.0401 9738.9 5 159.0818 4815.6 2 165.0192 52495.8 28 175.0762 8018.1 4 177.092 385515 209 179.035 94244.4 51 190.9988 24738.9 13 193.0869 8082.6 4 221.0819 1143039.4 621 //