MassBank Record: UF420654



 Mono-iso-butyl phthalate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420654
RECORD_TITLE: Mono-iso-butyl phthalate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4206

CH$NAME: Mono-iso-butyl phthalate CH$NAME: Monoisobutylphthalic Acid CH$NAME: 3-(2-Methylpropyl)phthalic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14O4 CH$EXACT_MASS: 222.0892 CH$SMILES: CC(C)CC1=CC=CC(C(O)=O)=C1C(O)=O CH$IUPAC: InChI=1S/C12H14O4/c1-7(2)6-8-4-3-5-9(11(13)14)10(8)12(15)16/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16) CH$LINK: PUBCHEM CID:22394963 CH$LINK: INCHIKEY WXVFMRKUWGIPRB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11395067
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.249 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-3z00000000-f9338624bf834d478d5b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0503 C4H7O- 1 71.0502 1.06 77.0398 C6H5- 1 77.0397 1.58 121.0296 C7H5O2- 1 121.0295 0.49 134.0374 C8H6O2- 1 134.0373 0.25 135.0452 C8H7O2- 1 135.0452 0.27 147.0087 C8H3O3- 1 147.0088 -0.36 149.0972 C10H13O- 1 149.0972 -0.24 177.0921 C11H13O2- 1 177.0921 -0.24 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 71.0503 18299.2 132 77.0398 19445.5 140 121.0296 17051.8 123 134.0374 90620.4 656 135.0452 25812.4 187 147.0087 25862.2 187 149.0972 61040.6 442 177.0921 137814.7 999 //