ACCESSION: MSBNK-LCSB-LU035355
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; 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 353
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 5389
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5387
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
CH$NAME: 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid
CH$NAME: 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H26O7
CH$EXACT_MASS: 402.1679
CH$SMILES: CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O
CH$IUPAC: InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
CH$LINK: CAS
79558-09-1
CH$LINK: CHEBI
94812
CH$LINK: PUBCHEM
CID:6603901
CH$LINK: INCHIKEY
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5036209
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.176 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 401.1605
MS$FOCUSED_ION: PRECURSOR_M/Z 401.1606
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13251250.18018
MS$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$SPLASH: splash10-0a4i-0900000000-aeac475a58505a0380f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.31
65.0397 C5H5- 1 65.0397 0.61
67.0189 C4H3O- 1 67.0189 -0.09
81.0346 C5H5O- 1 81.0346 0.59
83.0138 C4H3O2- 1 83.0139 -0.88
83.0502 C5H7O- 1 83.0502 -0.34
85.0296 C4H5O2- 1 85.0295 0.83
91.0554 C7H7- 1 91.0553 0.3
93.0346 C6H5O- 1 93.0346 0.58
95.0139 C5H3O2- 1 95.0139 0.12
95.0503 C6H7O- 1 95.0502 0.75
105.0709 C8H9- 1 105.071 -1.09
107.0504 C7H7O- 1 107.0502 1.31
107.0867 C8H11- 1 107.0866 0.87
108.0217 C6H4O2- 1 108.0217 0.06
109.0294 C6H5O2- 1 109.0295 -0.88
117.0347 C8H5O- 1 117.0346 0.6
119.0866 C9H11- 1 119.0866 0.14
120.058 C8H8O- 1 120.0581 -0.78
121.0295 C7H5O2- 1 121.0295 0.21
122.0374 C7H6O2- 1 122.0373 0.37
123.0089 C6H3O3- 1 123.0088 0.96
123.0451 C7H7O2- 1 123.0452 -0.29
130.0425 C9H6O- 1 130.0424 0.95
131.0503 C9H7O- 1 131.0502 0.27
133.0659 C9H9O- 1 133.0659 0.32
135.0452 C8H7O2- 1 135.0452 0.31
136.0165 C7H4O3- 1 136.0166 -0.95
136.053 C8H8O2- 1 136.053 0.11
146.0374 C9H6O2- 1 146.0373 0.39
147.0817 C10H11O- 1 147.0815 0.87
148.0528 C9H8O2- 1 148.053 -1.02
149.0243 C8H5O3- 1 149.0244 -1.04
149.0609 C9H9O2- 1 149.0608 0.85
149.0971 C10H13O- 1 149.0972 -0.34
151.0764 C9H11O2- 1 151.0765 -0.04
159.0452 C10H7O2- 1 159.0452 -0.01
161.0244 C9H5O3- 1 161.0244 -0.21
161.097 C11H13O- 1 161.0972 -1.17
163.0401 C9H7O3- 1 163.0401 0.39
164.0479 C9H8O3- 1 164.0479 0.31
173.061 C11H9O2- 1 173.0608 0.92
175.0401 C10H7O3- 1 175.0401 0.21
175.0765 C11H11O2- 1 175.0765 0.42
176.0478 C10H8O3- 1 176.0479 -0.38
177.0557 C10H9O3- 1 177.0557 0.07
187.0758 C12H11O2- 1 187.0765 -3.66
189.0556 C11H9O3- 1 189.0557 -0.72
191.0715 C11H11O3- 1 191.0714 0.52
193.087 C11H13O3- 1 193.087 -0.09
195.0663 C10H11O4- 1 195.0663 0.22
196.0378 C9H8O5- 1 196.0377 0.36
205.0869 C12H13O3- 1 205.087 -0.44
208.0376 C10H8O5- 1 208.0377 -0.76
233.1181 C14H17O3- 1 233.1183 -1.11
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
59.0138 4466.8 1
65.0397 10059.6 2
67.0189 22404.2 5
81.0346 23724 5
83.0138 6852.9 1
83.0502 14193.7 3
85.0296 7230.9 1
91.0554 46893 11
93.0346 28636.1 6
95.0139 7616.7 1
95.0503 11883.4 2
105.0709 12447.8 2
107.0504 8856.5 2
107.0867 94157.4 22
108.0217 4254638.5 999
109.0294 110032.5 25
117.0347 35612.6 8
119.0866 14518 3
120.058 11604.6 2
121.0295 283037.7 66
122.0374 110286.3 25
123.0089 8777.7 2
123.0451 20507 4
130.0425 6648.4 1
131.0503 8562.5 2
133.0659 201644.5 47
135.0452 125162.7 29
136.0165 8050 1
136.053 62780 14
146.0374 6821.6 1
147.0817 14094.4 3
148.0528 7576.9 1
149.0243 8455.9 1
149.0609 18321.3 4
149.0971 114099.1 26
151.0764 246225.9 57
159.0452 17697.3 4
161.0244 38096.7 8
161.097 8711 2
163.0401 1141591 268
164.0479 119900.1 28
173.061 5824.6 1
175.0401 16626.5 3
175.0765 35116 8
176.0478 10852.7 2
177.0557 558961.8 131
187.0758 5597.2 1
189.0556 8910.8 2
191.0715 70699.5 16
193.087 295112.4 69
195.0663 42686.1 10
196.0378 13682.9 3
205.0869 51693 12
208.0376 12889.6 3
233.1181 5166.3 1
//
