ACCESSION: MSBNK-CASMI_2016-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, 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.353 min
AC$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
//
