ACCESSION: MSBNK-LCSB-LU024254
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 5254
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5252
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 NEGATIVE
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 18.689 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 322.1447
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 80756420.47852
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: splash10-0a4i-0039000000-658acd49fb916c89d3fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.019 C6H3O- 1 91.0189 0.23
93.0346 C6H5O- 1 93.0346 0.26
95.0138 C5H3O2- 1 95.0139 -0.2
108.0217 C6H4O2- 1 108.0217 -0.08
118.0298 C7H4NO- 1 118.0298 -0.12
119.0138 C7H3O2- 1 119.0139 -0.62
122.0009 C6H2O3- 1 122.0009 -0.69
123.0089 C6H3O3- 1 123.0088 1.27
133.017 C7H3NO2- 1 133.0169 0.75
158.0611 C10H8NO- 1 158.0611 -0.06
158.0976 C11H12N- 1 158.0975 0.46
160.0166 C9H4O3- 1 160.0166 -0.23
161.0118 C8H3NO3- 1 161.0118 0
162.0195 C8H4NO3- 1 162.0197 -1.02
173.0245 C10H5O3- 1 173.0244 0.26
173.0845 C11H11NO- 1 173.0846 -0.53
174.0561 C10H8NO2- 1 174.0561 0.42
176.0716 C10H10NO2- 1 176.0717 -0.68
177.1281 C12H17O- 1 177.1285 -2.01
186.0925 C12H12NO- 1 186.0924 0.21
187.1004 C12H13NO- 1 187.1003 0.47
202.1236 C13H16NO- 1 202.1237 -0.71
220.0766 C15H10NO- 1 220.0768 -0.81
220.1136 C16H14N- 2 220.1132 1.85
221.0848 C15H11NO- 1 221.0846 0.93
223.0639 C14H9NO2- 1 223.0639 -0.05
223.1002 C15H13NO- 1 223.1003 -0.43
224.0716 C14H10NO2- 1 224.0717 -0.24
233.0846 C16H11NO- 1 233.0846 0.06
234.0925 C16H12NO- 1 234.0924 0.2
234.1287 C17H16N- 2 234.1288 -0.42
235.0635 C15H9NO2- 1 235.0639 -1.57
235.1004 C16H13NO- 1 235.1003 0.6
235.1124 C17H15O- 1 235.1128 -2.01
235.1361 C17H17N- 2 235.1366 -2.36
236.0717 C15H10NO2- 1 236.0717 0.19
236.108 C16H14NO- 1 236.1081 -0.43
236.1207 C17H16O- 1 236.1207 0.27
239.0952 C15H13NO2- 1 239.0952 -0.05
246.0924 C17H12NO- 1 246.0924 -0.04
247.1001 C17H13NO- 1 247.1003 -0.71
248.1081 C17H14NO- 1 248.1081 0.1
249.0929 C17H13O2- 1 249.0921 3.14
250.0876 C16H12NO2- 1 250.0874 0.89
250.1237 C17H16NO- 1 250.1237 -0.18
251.0952 C16H13NO2- 1 251.0952 -0.08
252.1032 C16H14NO2- 1 252.103 0.72
254.0823 C15H12NO3- 1 254.0823 -0.02
260.1087 C18H14NO- 1 260.1081 2.31
262.1237 C18H16NO- 1 262.1237 -0.01
263.1093 C18H15O2- 1 263.1078 5.87
263.1315 C18H17NO- 1 263.1316 -0.29
264.0664 C16H10NO3- 1 264.0666 -0.74
264.1028 C17H14NO2- 1 264.103 -0.77
264.1151 C18H16O2- 1 264.1156 -1.82
267.09 C16H13NO3- 1 267.0901 -0.42
276.1389 C19H18NO- 1 276.1394 -1.88
278.0823 C17H12NO3- 1 278.0823 0.18
278.1187 C18H16NO2- 1 278.1187 0.04
279.127 C18H17NO2- 1 279.1265 1.86
280.0984 C17H14NO3- 1 280.0979 1.62
288.1027 C19H14NO2- 1 288.103 -1.05
290.0821 C18H12NO3- 1 290.0823 -0.57
290.1186 C19H16NO2- 1 290.1187 -0.29
291.0888 C18H13NO3- 1 291.0901 -4.28
291.1035 C19H15O3- 1 291.1027 2.94
292.0979 C18H14NO3- 1 292.0979 -0.13
293.1063 C18H15NO3- 1 293.1057 2.01
306.1136 C19H16NO3- 1 306.1136 -0.02
307.1212 C19H17NO3- 1 307.1214 -0.66
322.1448 C20H20NO3- 1 322.1449 -0.09
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
91.019 213615.8 8
93.0346 151230.5 6
95.0138 42837.2 1
108.0217 247651.3 10
118.0298 73386.6 2
119.0138 38529.1 1
122.0009 34418.3 1
123.0089 71075.4 2
133.017 82135.2 3
158.0611 33201.2 1
158.0976 158534.4 6
160.0166 158371.4 6
161.0118 1092017 44
162.0195 48481.4 1
173.0245 119280.8 4
173.0845 101515.4 4
174.0561 111616.8 4
176.0716 38131.3 1
177.1281 33323.4 1
186.0925 31539.6 1
187.1004 98742.2 4
202.1236 26968.2 1
220.0766 30164.1 1
220.1136 26220.6 1
221.0848 134575.6 5
223.0639 257607 10
223.1002 34332.8 1
224.0716 84467.5 3
233.0846 120537.4 4
234.0925 234530.9 9
234.1287 34301.1 1
235.0635 34728.3 1
235.1004 496513.6 20
235.1124 28159.7 1
235.1361 69649.6 2
236.0717 674181.9 27
236.108 84156.6 3
236.1207 43783.9 1
239.0952 498672.2 20
246.0924 45762.9 1
247.1001 58965.3 2
248.1081 2590646.2 105
249.0929 47898.7 1
250.0876 110411.6 4
250.1237 41768.9 1
251.0952 805628.5 32
252.1032 37507.2 1
254.0823 37151.1 1
260.1087 74455.5 3
262.1237 2648735 107
263.1093 59360.3 2
263.1315 389057.3 15
264.0664 148109 6
264.1028 510463.7 20
264.1151 34762.1 1
267.09 153602.9 6
276.1389 33829.3 1
278.0823 33516.2 1
278.1187 257873.9 10
279.127 25455.6 1
280.0984 94840.3 3
288.1027 40222.2 1
290.0821 236996 9
290.1186 115667.9 4
291.0888 211354.5 8
291.1035 40242.4 1
292.0979 155449.1 6
293.1063 34844.4 1
306.1136 24563576 999
307.1212 893198.7 36
322.1448 4606328.5 187
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