ACCESSION: MSBNK-LCSB-LU024206
RECORD_TITLE: 5HPP-33; LC-ESI-QFT; MS2; CE: 90; 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 9749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9744
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3903531.5
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$SPLASH: splash10-0002-9600000000-a52870503dea4793a7ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.96
  51.023 C4H3+ 1 51.0229 0.71
  53.0386 C4H5+ 1 53.0386 0.82
  55.0178 C3H3O+ 1 55.0178 -0.15
  63.0229 C5H3+ 1 63.0229 -0.04
  65.0386 C5H5+ 1 65.0386 -0.19
  68.9971 C3HO2+ 1 68.9971 0.06
  77.0386 C6H5+ 1 77.0386 -0.19
  79.0543 C6H7+ 1 79.0542 0.4
  81.0336 C5H5O+ 1 81.0335 1.36
  90.0339 C6H4N+ 1 90.0338 0.77
  91.0543 C7H7+ 1 91.0542 0.84
  92.0495 C6H6N+ 1 92.0495 -0.04
  94.0414 C6H6O+ 1 94.0413 0.72
  95.0492 C6H7O+ 1 95.0491 0.5
  109.0649 C7H9O+ 1 109.0648 0.83
  111.0441 C6H7O2+ 1 111.0441 0.41
  115.0544 C9H7+ 1 115.0542 1.3
  116.0496 C8H6N+ 1 116.0495 0.76
  120.0445 C7H6NO+ 1 120.0444 1.13
  121.0285 C7H5O2+ 1 121.0284 0.82
  128.0495 C9H6N+ 1 128.0495 0.43
  129.0702 C10H9+ 1 129.0699 2.44
  130.0289 C8H4NO+ 1 130.0287 0.89
  136.0396 C7H6NO2+ 1 136.0393 2.06
  139.0055 C9HNO+ 1 139.0053 1.78
  139.0543 C11H7+ 1 139.0542 0.6
  141.07 C11H9+ 1 141.0699 0.52
  146.0238 C8H4NO2+ 1 146.0237 0.73
  146.034 C9H6O2+ 1 146.0362 -14.96
  156.0809 C11H10N+ 1 156.0808 0.93
  164.0342 C8H6NO3+ 1 164.0342 0.07
  166.0655 C12H8N+ 1 166.0651 1.96
  167.0727 C12H9N+ 2 167.073 -1.23
  169.0649 C12H9O+ 1 169.0648 0.93
  173.0209 C10H5O3+ 1 173.0233 -13.91
  178.05 C9H8NO3+ 1 178.0499 0.64
  183.0678 C12H9NO+ 1 183.0679 -0.48
  184.076 C12H10NO+ 1 184.0757 1.54
  196.0757 C13H10NO+ 1 196.0757 0.14
  204.0809 C15H10N+ 2 204.0808 0.51
  212.0705 C13H10NO2+ 1 212.0706 -0.31
  218.084 C12H12NO3+ 1 218.0812 12.9
  220.0757 C15H10NO+ 1 220.0757 0.27
  222.0547 C14H8NO2+ 1 222.055 -1.09
  240.0656 C14H10NO3+ 1 240.0655 0.5
  246.0918 C17H12NO+ 1 246.0913 1.85
  248.071 C16H10NO2+ 1 248.0706 1.42
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 19641.9 41
  51.023 55750.7 118
  53.0386 173709.8 369
  55.0178 9461.2 20
  63.0229 59904.7 127
  65.0386 74361.7 157
  68.9971 3115 6
  77.0386 105436.6 223
  79.0543 4366.5 9
  81.0336 19923.2 42
  90.0339 79061 167
  91.0543 15775.1 33
  92.0495 10940.8 23
  94.0414 21624 45
  95.0492 470249.8 999
  109.0649 5629.1 11
  111.0441 31964.5 67
  115.0544 9896.6 21
  116.0496 2512.3 5
  120.0445 25446.2 54
  121.0285 108210.4 229
  128.0495 4670 9
  129.0702 3767.4 8
  130.0289 2228.7 4
  136.0396 14239.9 30
  139.0055 3595.2 7
  139.0543 10209.3 21
  141.07 6360.5 13
  146.0238 425590.6 904
  146.034 77926.5 165
  156.0809 7078.9 15
  164.0342 7728.3 16
  166.0655 10394 22
  167.0727 7130.7 15
  169.0649 3873.7 8
  173.0209 3336 7
  178.05 23414.2 49
  183.0678 2643.2 5
  184.076 5094.2 10
  196.0757 3066.4 6
  204.0809 8655.2 18
  212.0705 6803.5 14
  218.084 2204.1 4
  220.0757 5369.1 11
  222.0547 3857.7 8
  240.0656 33949.7 72
  246.0918 2484.2 5
  248.071 4307.2 9
//