ACCESSION: MSBNK-LCSB-LU024204
RECORD_TITLE: 5HPP-33; LC-ESI-QFT; MS2; CE: 60; 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 9807
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9805
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3534030.0625
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$SPLASH: splash10-0006-1590000000-509cd4e11d38bf11f50d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.56
  53.0022 C3HO+ 1 53.0022 0.91
  53.0386 C4H5+ 1 53.0386 0.53
  65.0385 C5H5+ 1 65.0386 -0.77
  68.9971 C3HO2+ 1 68.9971 -0.71
  77.0388 C6H5+ 1 77.0386 2.39
  81.0334 C5H5O+ 1 81.0335 -1.46
  90.0339 C6H4N+ 1 90.0338 1.11
  91.0542 C7H7+ 1 91.0542 0.16
  93.0336 C6H5O+ 1 93.0335 0.79
  94.0413 C6H6O+ 1 94.0413 -0.58
  95.0492 C6H7O+ 1 95.0491 0.1
  105.0334 C7H5O+ 1 105.0335 -0.53
  111.0439 C6H7O2+ 1 111.0441 -1.72
  116.0497 C8H6N+ 1 116.0495 1.61
  120.0444 C7H6NO+ 1 120.0444 0.37
  121.0284 C7H5O2+ 1 121.0284 0.26
  128.0498 C9H6N+ 1 128.0495 2.7
  130.0288 C8H4NO+ 1 130.0287 0.42
  138.0105 C10H2O+ 1 138.01 3.52
  139.0062 C9HNO+ 1 139.0053 6.39
  146.0237 C8H4NO2+ 1 146.0237 0.21
  164.0344 C8H6NO3+ 1 164.0342 1.19
  166.0658 C12H8N+ 1 166.0651 3.89
  169.065 C12H9O+ 1 169.0648 1.11
  173.0209 C10H5O3+ 1 173.0233 -14.18
  178.0499 C9H8NO3+ 1 178.0499 0.12
  184.0757 C12H10NO+ 1 184.0757 0.21
  194.0603 C13H8NO+ 1 194.06 1.19
  196.076 C13H10NO+ 1 196.0757 1.7
  204.0809 C15H10N+ 2 204.0808 0.73
  212.0705 C13H10NO2+ 1 212.0706 -0.45
  218.084 C12H12NO3+ 1 218.0812 12.83
  222.055 C14H8NO2+ 1 222.055 0.21
  232.0755 C16H10NO+ 1 232.0757 -0.93
  240.0656 C14H10NO3+ 1 240.0655 0.25
  242.0612 C17H8NO+ 1 242.06 4.94
  246.0915 C17H12NO+ 1 246.0913 0.55
  248.0712 C16H10NO2+ 1 248.0706 2.22
  249.0781 C16H11NO2+ 1 249.0784 -1.38
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.023 1976.4 1
  53.0022 2556.9 1
  53.0386 28641.3 21
  65.0385 15021.7 11
  68.9971 2036.4 1
  77.0388 8910.8 6
  81.0334 2885.3 2
  90.0339 3419.1 2
  91.0542 6406.1 4
  93.0336 2355 1
  94.0413 2215 1
  95.0492 83314.5 63
  105.0334 6732.4 5
  111.0439 11777.7 9
  116.0497 3102.5 2
  120.0444 48840.5 37
  121.0284 244539.6 187
  128.0498 4677 3
  130.0288 8699 6
  138.0105 2482.7 1
  139.0062 2452 1
  146.0237 379558.9 290
  164.0344 13238.8 10
  166.0658 2247.7 1
  169.065 2811.2 2
  173.0209 4336.5 3
  178.0499 24857.3 19
  184.0757 5372.3 4
  194.0603 2583.2 1
  196.076 2888.6 2
  204.0809 8978.9 6
  212.0705 12009 9
  218.084 3542.1 2
  222.055 8893.2 6
  232.0755 12988.2 9
  240.0656 1303618.5 999
  242.0612 14995.2 11
  246.0915 2784.7 2
  248.0712 3030.5 2
  249.0781 7333.5 5
//