ACCESSION: MSBNK-LCSB-LU024255
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 5214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5213
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.689 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 97690398.98633
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-0198000000-94225a0c7f884d590b22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.019 C6H3O- 1 91.0189 0.23
92.0266 C6H4O- 1 92.0268 -1.6
93.0346 C6H5O- 1 93.0346 0.26
95.0138 C5H3O2- 1 95.0139 -0.36
105.022 C6H3NO- 1 105.022 0.25
108.0217 C6H4O2- 1 108.0217 -0.01
117.022 C7H3NO- 1 117.022 0.16
118.0299 C7H4NO- 1 118.0298 0.26
119.0139 C7H3O2- 1 119.0139 0.73
119.0501 C8H7O- 1 119.0502 -0.75
121.0294 C7H5O2- 1 121.0295 -1.11
122.0009 C6H2O3- 1 122.0009 -0.5
123.0087 C6H3O3- 1 123.0088 -0.78
132.0218 C8H4O2- 1 132.0217 0.59
133.0169 C7H3NO2- 1 133.0169 0.06
135.0088 C7H3O3- 1 135.0088 0.15
142.0663 C10H8N- 1 142.0662 0.76
144.0819 C10H10N- 1 144.0819 0.05
145.0294 C9H5O2- 1 145.0295 -0.89
156.0818 C11H10N- 1 156.0819 -0.45
157.0532 C10H7NO- 1 157.0533 -0.76
158.061 C10H8NO- 1 158.0611 -1.13
158.0975 C11H12N- 1 158.0975 0.07
160.0166 C9H4O3- 1 160.0166 -0.04
160.0406 C9H6NO2- 1 160.0404 1.36
161.0118 C8H3NO3- 1 161.0118 0
162.0197 C8H4NO3- 1 162.0197 0.2
172.0766 C11H10NO- 1 172.0768 -0.82
173.0244 C10H5O3- 1 173.0244 -0.09
173.0846 C11H11NO- 1 173.0846 -0.26
174.056 C10H8NO2- 1 174.0561 -0.02
180.0818 C13H10N- 2 180.0819 -0.27
186.0925 C12H12NO- 1 186.0924 0.3
187.1004 C12H13NO- 1 187.1003 0.64
188.1083 C12H14NO- 1 188.1081 0.89
192.082 C14H10N- 2 192.0819 0.48
194.0975 C14H12N- 2 194.0975 -0.12
195.0685 C13H9NO- 1 195.069 -2.17
205.0897 C15H11N- 2 205.0897 0.25
206.0608 C14H8NO- 1 206.0611 -1.54
206.0973 C15H12N- 2 206.0975 -0.85
207.0691 C14H9NO- 1 207.069 0.76
208.0768 C14H10NO- 1 208.0768 0.18
218.0606 C15H8NO- 1 218.0611 -2.45
219.0693 C15H9NO- 1 219.069 1.33
219.1051 C16H13N- 2 219.1053 -1.28
220.0769 C15H10NO- 1 220.0768 0.5
220.0886 C16H12O- 1 220.0894 -3.53
220.1132 C16H14N- 2 220.1132 0.05
221.0845 C15H11NO- 1 221.0846 -0.45
222.0563 C14H8NO2- 1 222.0561 1.25
222.0924 C15H12NO- 1 222.0924 -0.17
223.0638 C14H9NO2- 1 223.0639 -0.46
224.0717 C14H10NO2- 1 224.0717 -0.04
232.0767 C16H10NO- 1 232.0768 -0.28
233.0846 C16H11NO- 1 233.0846 0.13
234.056 C15H8NO2- 1 234.0561 -0.22
234.0923 C16H12NO- 1 234.0924 -0.39
234.1291 C17H16N- 2 234.1288 1.21
235.064 C15H9NO2- 1 235.0639 0.7
235.0768 C16H11O2- 1 235.0765 1.46
235.1005 C16H13NO- 1 235.1003 0.99
235.1127 C17H15O- 1 235.1128 -0.58
235.1358 C17H17N- 2 235.1366 -3.79
236.0717 C15H10NO2- 1 236.0717 0.06
236.1082 C16H14NO- 1 236.1081 0.54
239.0951 C15H13NO2- 1 239.0952 -0.3
245.0851 C17H11NO- 1 245.0846 2.13
246.0924 C17H12NO- 1 246.0924 -0.16
247.0789 C17H11O2- 1 247.0765 9.88
247.1002 C17H13NO- 1 247.1003 -0.34
248.1081 C17H14NO- 1 248.1081 0.1
249.0438 C15H7NO3- 1 249.0431 2.45
249.0793 C16H11NO2- 1 249.0795 -1.08
249.0924 C17H13O2- 1 249.0921 1.3
250.0875 C16H12NO2- 1 250.0874 0.46
250.1012 C17H14O2- 1 250.0999 5.27
250.1237 C17H16NO- 1 250.1237 -0.06
251.095 C16H13NO2- 1 251.0952 -0.81
252.103 C16H14NO2- 1 252.103 0.05
260.1081 C18H14NO- 1 260.1081 -0.03
261.1157 C18H15NO- 1 261.1159 -0.67
262.1237 C18H16NO- 1 262.1237 -0.01
263.095 C17H13NO2- 1 263.0952 -0.84
263.1083 C18H15O2- 1 263.1078 1.93
263.1308 C18H17NO- 1 263.1316 -2.85
264.0668 C16H10NO3- 1 264.0666 0.65
264.103 C17H14NO2- 1 264.103 -0.19
267.0899 C16H13NO3- 1 267.0901 -0.65
272.0726 C18H10NO2- 1 272.0717 3.35
273.0794 C18H11NO2- 1 273.0795 -0.5
274.0879 C18H12NO2- 1 274.0874 2.01
276.0671 C17H10NO3- 1 276.0666 1.6
276.1028 C18H14NO2- 1 276.103 -0.86
278.081 C17H12NO3- 1 278.0823 -4.53
278.1185 C18H16NO2- 1 278.1187 -0.51
279.0892 C17H13NO3- 1 279.0901 -3.03
280.0981 C17H14NO3- 1 280.0979 0.75
288.1025 C19H14NO2- 1 288.103 -1.79
290.0824 C18H12NO3- 1 290.0823 0.37
291.09 C18H13NO3- 1 291.0901 -0.3
292.0985 C18H14NO3- 1 292.0979 2.06
305.1057 C19H15NO3- 1 305.1057 -0.28
306.1136 C19H16NO3- 1 306.1136 -0.02
307.1212 C19H17NO3- 1 307.1214 -0.76
322.1448 C20H20NO3- 1 322.1449 -0.09
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
91.019 475147.7 27
92.0266 23107.2 1
93.0346 238522.9 14
95.0138 107277.9 6
105.022 21339.9 1
108.0217 234906.9 13
117.022 26235.1 1
118.0299 198642.9 11
119.0139 31085.1 1
119.0501 36493.2 2
121.0294 22722 1
122.0009 19387.4 1
123.0087 58513.7 3
132.0218 25487 1
133.0169 134589 7
135.0088 21456 1
142.0663 42346.7 2
144.0819 62060.9 3
145.0294 37668.7 2
156.0818 35468.5 2
157.0532 22107.2 1
158.061 80107.3 4
158.0975 315582.6 18
160.0166 165051.3 9
160.0406 19794.6 1
161.0118 947481.9 55
162.0197 42156.8 2
172.0766 49940.1 2
173.0244 114418.4 6
173.0846 53905.1 3
174.056 38227.3 2
180.0818 127417.3 7
186.0925 57608.3 3
187.1004 28258.5 1
188.1083 40688.3 2
192.082 21183.4 1
194.0975 34284.8 2
195.0685 45936.1 2
205.0897 193516.4 11
206.0608 22053.8 1
206.0973 43081.3 2
207.0691 26308.8 1
208.0768 80038.4 4
218.0606 44109.3 2
219.0693 61972.4 3
219.1051 38570.5 2
220.0769 192805.7 11
220.0886 20030.3 1
220.1132 105608.4 6
221.0845 97590.5 5
222.0563 17604.5 1
222.0924 55189.1 3
223.0638 196816.8 11
224.0717 47375.2 2
232.0767 72508.3 4
233.0846 880597.6 51
234.056 95738.2 5
234.0923 310448.8 18
234.1291 107242.2 6
235.064 142355 8
235.0768 19066.6 1
235.1005 154310.6 9
235.1127 32228.5 1
235.1358 19514.7 1
236.0717 841114.1 49
236.1082 118713.1 6
239.0951 282546.9 16
245.0851 21624.6 1
246.0924 655961.8 38
247.0789 55374.2 3
247.1002 579985.1 34
248.1081 2584834.5 152
249.0438 53270 3
249.0793 70980.4 4
249.0924 25893.1 1
250.0875 177891.3 10
250.1012 19678.3 1
250.1237 68459.2 4
251.095 195728.8 11
252.103 39531.1 2
260.1081 384113.8 22
261.1157 121244.6 7
262.1237 2910502.8 171
263.095 89019 5
263.1083 25726.4 1
263.1308 44826.3 2
264.0668 107704.3 6
264.103 458094.5 26
267.0899 51908.7 3
272.0726 22035.2 1
273.0794 18333 1
274.0879 63461 3
276.0671 113205.1 6
276.1028 29075.3 1
278.081 17825.1 1
278.1185 223887.5 13
279.0892 46692.1 2
280.0981 60688.5 3
288.1025 78694 4
290.0824 3407610.2 200
291.09 1069334 62
292.0985 48325.2 2
305.1057 19380 1
306.1136 16960552 999
307.1212 42965.4 2
322.1448 143469.7 8
//
