ACCESSION: MSBNK-LCSB-LU024205
RECORD_TITLE: 5HPP-33; LC-ESI-QFT; MS2; CE: 75; 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 9783
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9781
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4266131.1875
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: splash10-0002-4920000000-fa31e200c2cc9cdbecd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.1
51.023 C4H3+ 1 51.0229 1.16
53.0022 C3HO+ 1 53.0022 0.04
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.89
63.0229 C5H3+ 1 63.0229 -0.83
65.0385 C5H5+ 1 65.0386 -0.54
77.0385 C6H5+ 1 77.0386 -0.78
79.0544 C6H7+ 1 79.0542 2.52
81.0336 C5H5O+ 1 81.0335 1.27
90.0338 C6H4N+ 1 90.0338 0
91.0542 C7H7+ 1 91.0542 0.25
92.0493 C6H6N+ 1 92.0495 -1.86
93.0336 C6H5O+ 1 93.0335 1.28
94.0415 C6H6O+ 1 94.0413 1.93
95.0492 C6H7O+ 1 95.0491 0.18
105.0335 C7H5O+ 1 105.0335 0.05
109.0648 C7H9O+ 1 109.0648 0.2
111.044 C6H7O2+ 1 111.0441 -0.62
115.0542 C9H7+ 1 115.0542 -0.49
116.0493 C8H6N+ 1 116.0495 -1.35
120.0444 C7H6NO+ 1 120.0444 0.37
121.0284 C7H5O2+ 1 121.0284 0.19
128.0494 C9H6N+ 1 128.0495 -0.64
129.0695 C10H9+ 1 129.0699 -3.23
136.0394 C7H6NO2+ 1 136.0393 0.38
138.0105 C10H2O+ 1 138.01 3.63
139.0058 C9HNO+ 1 139.0053 3.54
139.054 C11H7+ 1 139.0542 -1.81
141.0703 C11H9+ 1 141.0699 3.01
146.0237 C8H4NO2+ 1 146.0237 0.21
146.0346 C9H6O2+ 1 146.0362 -11.1
149.0233 C8H5O3+ 1 149.0233 0.19
156.081 C11H10N+ 1 156.0808 1.52
164.0343 C8H6NO3+ 1 164.0342 0.45
166.0653 C12H8N+ 1 166.0651 0.95
167.0728 C12H9N+ 1 167.073 -0.95
169.0647 C12H9O+ 1 169.0648 -0.6
173.0212 C10H5O3+ 1 173.0233 -11.97
178.0499 C9H8NO3+ 1 178.0499 0.12
183.0679 C12H9NO+ 1 183.0679 0.27
184.0755 C12H10NO+ 1 184.0757 -0.78
194.0602 C13H8NO+ 1 194.06 0.72
196.0756 C13H10NO+ 1 196.0757 -0.56
204.0811 C15H10N+ 2 204.0808 1.78
212.0709 C13H10NO2+ 1 212.0706 1.35
218.0838 C12H12NO3+ 1 218.0812 11.92
220.0763 C15H10NO+ 1 220.0757 2.9
222.0554 C14H8NO2+ 1 222.055 1.93
232.0756 C16H10NO+ 1 232.0757 -0.6
240.0656 C14H10NO3+ 1 240.0655 0.31
242.0615 C17H8NO+ 1 242.06 6.08
248.0705 C16H10NO2+ 1 248.0706 -0.61
249.0779 C16H11NO2+ 1 249.0784 -2.06
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 4569.3 8
51.023 22287.5 39
53.0022 5712.2 10
53.0386 100605.4 179
55.0179 7197.7 12
63.0229 9036.2 16
65.0385 37576.8 67
77.0385 46573.9 83
79.0544 1945.6 3
81.0336 9517.8 16
90.0338 19621.5 34
91.0542 15657.3 27
92.0493 6530.3 11
93.0336 2881 5
94.0415 10300.1 18
95.0492 298617.4 532
105.0335 8049.5 14
109.0648 3955.8 7
111.044 23029.6 41
115.0542 3504.9 6
116.0493 6586.7 11
120.0444 46037.8 82
121.0284 256243.8 457
128.0494 5334.3 9
129.0695 2889.5 5
136.0394 8661.9 15
138.0105 2652.8 4
139.0058 4492.9 8
139.054 2490.4 4
141.0703 4595.4 8
146.0237 560060.2 999
146.0346 37320 66
149.0233 4090.6 7
156.081 9175 16
164.0343 14602.2 26
166.0653 9646.6 17
167.0728 4208.8 7
169.0647 4374.5 7
173.0212 3504.7 6
178.0499 35072.5 62
183.0679 2701.6 4
184.0755 7724.7 13
194.0602 5503 9
196.0756 4722.6 8
204.0811 9857.2 17
212.0709 15881.8 28
218.0838 5134 9
220.0763 2449.3 4
222.0554 7611.5 13
232.0756 6433.8 11
240.0656 280242 499
242.0615 2173.8 3
248.0705 5438.6 9
249.0779 3214.6 5
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