MassBank Record: MSBNK-Antwerp_Univ-AN114633
ACCESSION: MSBNK-Antwerp_Univ-AN114633
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)phthalate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M-H]-
DATE: 2021.08.06
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1146
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Mono(2-ethyl-5-oxohexyl)phthalate
CH$NAME: 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20O5
CH$EXACT_MASS: 292.1311
CH$SMILES: CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
CH$LINK: CAS
40321-98-0
CH$LINK: CHEBI
132606
CH$LINK: PUBCHEM
CID:119096
CH$LINK: INCHIKEY
HCWNFKHKKHNSSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106412
CH$LINK: COMPTOX
DTXSID00865994
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1393
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.662 min
MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3838.64
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-004i-9100000000-32c065e89224e934c1cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0504 C4H7O- 1 71.0502 1.98
77.0401 C6H5- 1 77.0397 5.13
121.0281 C7H5O2- 1 121.0295 -11.65
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
71.0504 336.2 151
77.0401 2223.6 999
121.0281 289.3 129
//
system version 2.2.8-SNAPSHOT