ACCESSION: MSBNK-UFZ-UF420604
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
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 23.296 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.1388
MS$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 2.2.1

PK$SPLASH: splash10-0002-0900000000-6ad960f088760981621e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.22
  149.0238 C8H5O3+ 1 149.0233 3.08
  167.0344 C8H7O4+ 1 167.0339 3.17
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0699 3514.3 28
  149.0238 124171.6 999
  167.0344 24622.2 198
//