ACCESSION: MSBNK-LCSB-LU024256
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 5214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5211
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.689 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 92083344.2207
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: splash10-0006-0191000000-56a8eac27e3ce09edf82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.019 C6H3O- 1 91.0189 0.23
92.0268 C6H4O- 1 92.0268 0.64
93.0346 C6H5O- 1 93.0346 0.17
95.0139 C5H3O2- 1 95.0139 0.52
105.0221 C6H3NO- 1 105.022 0.76
108.0217 C6H4O2- 1 108.0217 0.2
117.022 C7H3NO- 1 117.022 -0.23
118.0299 C7H4NO- 1 118.0298 0.59
119.0139 C7H3O2- 1 119.0139 0.47
119.0502 C8H7O- 1 119.0502 -0.43
123.0088 C6H3O3- 1 123.0088 -0.1
129.0585 C9H7N- 1 129.0584 1.12
131.0372 C8H5NO- 1 131.0377 -3.43
132.0216 C8H4O2- 1 132.0217 -0.91
133.017 C7H3NO2- 1 133.0169 0.63
142.0662 C10H8N- 1 142.0662 -0.42
144.0455 C9H6NO- 1 144.0455 -0.21
144.0819 C10H10N- 1 144.0819 0.47
145.0295 C9H5O2- 1 145.0295 -0.05
156.0816 C11H10N- 1 156.0819 -2.01
157.0531 C10H7NO- 1 157.0533 -1.54
158.0611 C10H8NO- 1 158.0611 -0.35
158.0975 C11H12N- 1 158.0975 -0.12
160.0167 C9H4O3- 1 160.0166 0.44
160.0404 C9H6NO2- 1 160.0404 0.02
161.0119 C8H3NO3- 1 161.0118 0.19
162.0198 C8H4NO3- 1 162.0197 0.67
170.0612 C11H8NO- 1 170.0611 0.57
172.0765 C11H10NO- 1 172.0768 -1.52
173.0244 C10H5O3- 1 173.0244 -0.01
173.085 C11H11NO- 1 173.0846 2.29
180.0819 C13H10N- 2 180.0819 -0.1
186.0924 C12H12NO- 1 186.0924 -0.11
187.1001 C12H13NO- 1 187.1003 -0.67
188.1082 C12H14NO- 1 188.1081 0.81
192.0816 C14H10N- 2 192.0819 -1.42
193.0901 C14H11N- 1 193.0897 2.16
194.0977 C14H12N- 2 194.0975 1.06
195.0687 C13H9NO- 1 195.069 -1.47
204.0816 C15H10N- 2 204.0819 -1.33
205.0896 C15H11N- 2 205.0897 -0.27
206.0612 C14H8NO- 1 206.0611 0.31
206.0973 C15H12N- 2 206.0975 -1.07
207.0693 C14H9NO- 1 207.069 1.72
208.0768 C14H10NO- 1 208.0768 0.26
208.1133 C15H14N- 2 208.1132 0.66
209.0482 C13H7NO2- 1 209.0482 0.02
210.0565 C13H8NO2- 1 210.0561 2.21
218.0612 C15H8NO- 1 218.0611 0.42
219.0691 C15H9NO- 1 219.069 0.57
219.0808 C16H11O- 1 219.0815 -3.35
219.1052 C16H13N- 2 219.1053 -0.87
220.0771 C15H10NO- 1 220.0768 1.41
220.0888 C16H12O- 1 220.0894 -2.49
220.1131 C16H14N- 2 220.1132 -0.37
221.048 C14H7NO2- 1 221.0482 -0.83
221.0845 C15H11NO- 1 221.0846 -0.39
222.0562 C14H8NO2- 1 222.0561 0.49
222.0924 C15H12NO- 1 222.0924 -0.37
223.0639 C14H9NO2- 1 223.0639 0.22
224.0715 C14H10NO2- 1 224.0717 -1.06
232.0768 C16H10NO- 1 232.0768 0.05
232.113 C17H14N- 2 232.1132 -0.64
233.0846 C16H11NO- 1 233.0846 -0.07
234.0561 C15H8NO2- 1 234.0561 0.11
234.0924 C16H12NO- 1 234.0924 -0.19
234.1289 C17H16N- 2 234.1288 0.42
235.0641 C15H9NO2- 1 235.0639 1.02
235.0767 C16H11O2- 1 235.0765 0.88
235.1007 C16H13NO- 1 235.1003 1.76
235.113 C17H15O- 1 235.1128 0.58
236.0717 C15H10NO2- 1 236.0717 -0.01
236.1085 C16H14NO- 1 236.1081 1.64
237.0801 C15H11NO2- 1 237.0795 2.57
238.0515 C14H8NO3- 1 238.051 2.03
239.0953 C15H13NO2- 1 239.0952 0.4
244.0769 C17H10NO- 1 244.0768 0.38
245.0845 C17H11NO- 1 245.0846 -0.54
246.0925 C17H12NO- 1 246.0924 0.09
247.0767 C17H11O2- 1 247.0765 1.11
247.1002 C17H13NO- 1 247.1003 -0.15
248.1081 C17H14NO- 1 248.1081 -0.08
249.0433 C15H7NO3- 1 249.0431 0.55
249.0795 C16H11NO2- 1 249.0795 -0.16
250.0873 C16H12NO2- 1 250.0874 -0.15
250.1237 C17H16NO- 1 250.1237 0
251.095 C16H13NO2- 1 251.0952 -0.69
252.1035 C16H14NO2- 1 252.103 1.87
260.1081 C18H14NO- 1 260.1081 -0.03
261.1159 C18H15NO- 1 261.1159 0.03
262.1237 C18H16NO- 1 262.1237 -0.13
263.0953 C17H13NO2- 1 263.0952 0.43
264.0666 C16H10NO3- 1 264.0666 0.07
264.1031 C17H14NO2- 1 264.103 0.5
265.0743 C16H11NO3- 1 265.0744 -0.55
272.0722 C18H10NO2- 1 272.0717 1.67
273.0799 C18H11NO2- 1 273.0795 1.4
274.0873 C18H12NO2- 1 274.0874 -0.33
275.0739 C18H11O3- 1 275.0714 9.19
275.0953 C18H13NO2- 1 275.0952 0.63
276.0667 C17H10NO3- 1 276.0666 0.17
276.1034 C18H14NO2- 1 276.103 1.35
278.119 C18H16NO2- 1 278.1187 1.36
279.0903 C17H13NO3- 1 279.0901 0.9
280.0987 C17H14NO3- 1 280.0979 2.82
288.1034 C19H14NO2- 1 288.103 1.28
290.0824 C18H12NO3- 1 290.0823 0.37
291.09 C18H13NO3- 1 291.0901 -0.3
306.1136 C19H16NO3- 1 306.1136 0.18
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
91.019 630636.2 87
92.0268 24679.6 3
93.0346 239566.4 33
95.0139 129340.5 17
105.0221 37762.1 5
108.0217 197094.8 27
117.022 35889 4
118.0299 345616.6 47
119.0139 36683.3 5
119.0502 60582.3 8
123.0088 48256.8 6
129.0585 11572.1 1
131.0372 10525 1
132.0216 49664.6 6
133.017 133146.3 18
142.0662 140763 19
144.0455 25936.6 3
144.0819 35002.6 4
145.0295 55131.1 7
156.0816 81870.1 11
157.0531 51528.7 7
158.0611 102506.2 14
158.0975 248932.2 34
160.0167 115121.1 15
160.0404 26972.1 3
161.0119 680220.2 94
162.0198 31600.9 4
170.0612 16610.8 2
172.0765 64065.4 8
173.0244 79697.2 11
173.085 15888 2
180.0819 256461.8 35
186.0924 68236.6 9
187.1001 10442.9 1
188.1082 24674.7 3
192.0816 43420.8 6
193.0901 16566.9 2
194.0977 61875 8
195.0687 58933.7 8
204.0816 39685.2 5
205.0896 628908.8 87
206.0612 57384.1 7
206.0973 65721.3 9
207.0693 71116.4 9
208.0768 219361.9 30
208.1133 15661.6 2
209.0482 9974.6 1
210.0565 12695.2 1
218.0612 99532.4 13
219.0691 85409.5 11
219.0808 21179.8 2
219.1052 119978.5 16
220.0771 177586.8 24
220.0888 12976.6 1
220.1131 84389.3 11
221.048 23307.1 3
221.0845 48116.7 6
222.0562 16721.9 2
222.0924 112234.9 15
223.0639 68510.1 9
224.0715 16538.8 2
232.0768 319759.6 44
232.113 25419.8 3
233.0846 1078007.8 149
234.0561 253997.3 35
234.0924 158825.7 22
234.1289 107392.4 14
235.0641 188573 26
235.0767 17779.6 2
235.1007 24244.6 3
235.113 13422.8 1
236.0717 513130.3 71
236.1085 65858.8 9
237.0801 17270.4 2
238.0515 25309.9 3
239.0953 33600.1 4
244.0769 97386.1 13
245.0845 140518.9 19
246.0925 2042125.5 283
247.0767 92982.1 12
247.1002 540016.9 74
248.1081 824657.1 114
249.0433 48080.2 6
249.0795 73891.2 10
250.0873 116868.8 16
250.1237 32038.3 4
251.095 37238.3 5
252.1035 16549.9 2
260.1081 391394.2 54
261.1159 127162.8 17
262.1237 952049.2 132
263.0953 83719.9 11
264.0666 80808.2 11
264.1031 115173.3 15
265.0743 26399.6 3
272.0722 50288.9 6
273.0799 14414.5 1
274.0873 99209.8 13
275.0739 13714 1
275.0953 19630.2 2
276.0667 139322.2 19
276.1034 34274.7 4
278.119 64523.2 8
279.0903 21035.3 2
280.0987 16113.9 2
288.1034 26959.3 3
290.0824 7201513.5 999
291.09 463022 64
306.1136 3478944.8 482
//
