ACCESSION: MSBNK-LCSB-LU024202
RECORD_TITLE: 5HPP-33; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 242
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9801
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9798
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5HPP-33
CH$NAME: 2-(2,6-Diisopropylphenyl)-5-hydroxyisoindoline-1,3-dione
CH$NAME: 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁NO₃
CH$EXACT_MASS: 323.1521
CH$SMILES: CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=C(C=C(O)C=C2)C1=O
CH$IUPAC: InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3
CH$LINK: CAS 105624-86-0
CH$LINK: PUBCHEM CID:11723708
CH$LINK: INCHIKEY LAKWINYVWJPHQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9898424

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.685 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2373984.390625
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 2.99.2

PK$SPLASH: splash10-0006-0090000000-08634b8e3102c4ee1373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0391 C6H5+ 1 77.0386 6.55
  91.0544 C7H7+ 1 91.0542 1.84
  146.0237 C8H4NO2+ 1 146.0237 0.62
  240.0657 C14H10NO3+ 1 240.0655 0.57
  242.0614 C17H8NO+ 1 242.06 5.63
  262.0675 C20H8N+ 1 262.0651 9
  264.1022 C17H14NO2+ 1 264.1019 0.95
  281.0477 C19H7NO2+ 1 281.0471 1.98
  282.1127 C17H16NO3+ 1 282.1125 0.68
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0391 7087.1 3
  91.0544 2619.4 1
  146.0237 2195.3 1
  240.0657 1895926.1 999
  242.0614 13996.3 7
  262.0675 49626.7 26
  264.1022 5913.6 3
  281.0477 5835.2 3
  282.1127 139251.7 73
//