ACCESSION: MSBNK-LCSB-LU035304
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; 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 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 10073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10069
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.209 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9867635.125
MS$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$SPLASH: splash10-0a4i-2900000000-c0aa3ae898c79ba11114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.49
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 -0.26
55.0179 C3H3O+ 1 55.0178 0.19
57.0336 C3H5O+ 1 57.0335 1.09
65.0385 C5H5+ 1 65.0386 -0.65
67.0542 C5H7+ 1 67.0542 -0.65
68.997 C3HO2+ 1 68.9971 -1.48
69.0333 C4H5O+ 1 69.0335 -2.71
75.023 C6H3+ 1 75.0229 1.07
77.0384 C6H5+ 1 77.0386 -1.67
78.0467 C6H6+ 1 78.0464 3.3
79.0542 C6H7+ 1 79.0542 -0.47
81.0335 C5H5O+ 1 81.0335 -0.33
81.0699 C6H9+ 1 81.0699 0.31
83.0127 C4H3O2+ 1 83.0128 -0.38
83.0491 C5H7O+ 1 83.0491 -0.39
91.0542 C7H7+ 1 91.0542 0
92.0256 C6H4O+ 1 92.0257 -0.39
93.0335 C6H5O+ 1 93.0335 -0.03
93.0699 C7H9+ 1 93.0699 0.2
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.06
103.0542 C8H7+ 1 103.0542 -0.19
105.0336 C7H5O+ 1 105.0335 0.63
105.0699 C8H9+ 1 105.0699 0.11
107.0491 C7H7O+ 1 107.0491 -0.16
107.0854 C8H11+ 1 107.0855 -0.81
108.057 C7H8O+ 1 108.057 0.3
109.0284 C6H5O2+ 1 109.0284 0.07
109.0648 C7H9O+ 1 109.0648 -0.36
110.0361 C6H6O2+ 1 110.0362 -1.01
111.044 C6H7O2+ 1 111.0441 -0.48
115.0542 C9H7+ 1 115.0542 -0.23
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 -0.09
118.0413 C8H6O+ 1 118.0413 -0.56
119.0492 C8H7O+ 1 119.0491 0.83
119.0856 C9H11+ 1 119.0855 1.01
120.057 C8H8O+ 1 120.057 0.34
121.0284 C7H5O2+ 1 121.0284 0.13
121.0647 C8H9O+ 1 121.0648 -0.38
122.0362 C7H6O2+ 1 122.0362 -0.4
123.044 C7H7O2+ 1 123.0441 -0.36
124.0517 C7H8O2+ 1 124.0519 -1.44
125.0597 C7H9O2+ 1 125.0597 0.13
128.0619 C10H8+ 1 128.0621 -1.14
131.0492 C9H7O+ 1 131.0491 0.54
131.0856 C10H11+ 1 131.0855 0.36
132.057 C9H8O+ 1 132.057 0.32
133.0647 C9H9O+ 1 133.0648 -0.34
134.0362 C8H6O2+ 1 134.0362 0.09
134.0726 C9H10O+ 1 134.0726 -0.32
135.044 C8H7O2+ 1 135.0441 -0.23
135.0804 C9H11O+ 1 135.0804 -0.52
137.0597 C8H9O2+ 1 137.0597 -0.18
139.0757 C8H11O2+ 1 139.0754 2.17
140.0471 C7H8O3+ 1 140.0468 1.9
141.0544 C7H9O3+ 1 141.0546 -1.23
144.0571 C10H8O+ 1 144.057 1.15
145.0647 C10H9O+ 1 145.0648 -0.31
146.0729 C10H10O+ 1 146.0726 2.22
147.044 C9H7O2+ 1 147.0441 -0.52
147.0806 C10H11O+ 1 147.0804 1.29
148.0518 C9H8O2+ 1 148.0519 -0.4
149.0597 C9H9O2+ 1 149.0597 0.24
149.0962 C10H13O+ 1 149.0961 0.9
150.0675 C9H10O2+ 1 150.0675 0.05
151.0754 C9H11O2+ 1 151.0754 -0.03
153.0546 C8H9O3+ 1 153.0546 -0.34
153.0909 C9H13O2+ 1 153.091 -0.89
154.0628 C8H10O3+ 1 154.0624 2.16
155.0705 C8H11O3+ 1 155.0703 1.48
159.0805 C11H11O+ 1 159.0804 0.24
161.0598 C10H9O2+ 1 161.0597 0.61
162.0678 C10H10O2+ 1 162.0675 1.48
163.0753 C10H11O2+ 1 163.0754 -0.39
165.0546 C9H9O3+ 1 165.0546 0.08
165.091 C10H13O2+ 1 165.091 -0.16
167.034 C8H7O4+ 1 167.0339 0.98
173.0961 C12H13O+ 1 173.0961 0.19
175.0753 C11H11O2+ 1 175.0754 -0.34
177.091 C11H13O2+ 1 177.091 -0.22
179.0701 C10H11O3+ 1 179.0703 -0.81
181.0494 C9H9O4+ 1 181.0495 -0.55
189.091 C12H13O2+ 1 189.091 0.18
191.0697 C11H11O3+ 1 191.0703 -2.77
191.1065 C12H15O2+ 1 191.1067 -1.06
192.0778 C11H12O3+ 1 192.0781 -1.46
193.0861 C11H13O3+ 1 193.0859 0.78
193.1221 C12H17O2+ 1 193.1223 -0.92
195.1016 C11H15O3+ 1 195.1016 0.04
203.1066 C13H15O2+ 1 203.1067 -0.18
205.086 C12H13O3+ 1 205.0859 0.51
207.1017 C12H15O3+ 1 207.1016 0.55
233.1184 C14H17O3+ 1 233.1172 4.93
235.1328 C14H19O3+ 1 235.1329 -0.51
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
51.023 4179 4
53.0022 10187.4 12
53.0386 51055.2 60
55.0179 72276.8 85
57.0336 4175.7 4
65.0385 81096.5 95
67.0542 72510.9 85
68.997 14067.5 16
69.0333 12972.3 15
75.023 3092.7 3
77.0384 39908.8 47
78.0467 2772.8 3
79.0542 547196.6 647
81.0335 64292.8 76
81.0699 16197.8 19
83.0127 2768.6 3
83.0491 5835.8 6
91.0542 133975.3 158
92.0256 23562.7 27
93.0335 93493.6 110
93.0699 55155.7 65
94.0413 31805.6 37
95.0491 621507.8 735
103.0542 90645.8 107
105.0336 83908.4 99
105.0699 546560.4 646
107.0491 843955.1 999
107.0854 68104.8 80
108.057 3195.2 3
109.0284 529711.4 627
109.0648 77428.9 91
110.0361 9363.9 11
111.044 123019.2 145
115.0542 43593.9 51
116.0621 3129.9 3
117.0699 56569.2 66
118.0413 5439.6 6
119.0492 17346.8 20
119.0856 6769.6 8
120.057 11699.2 13
121.0284 35752.9 42
121.0647 64387.8 76
122.0362 46474.3 55
123.044 562469.3 665
124.0517 16783.3 19
125.0597 46352.7 54
128.0619 3922.8 4
131.0492 25477 30
131.0856 5363.6 6
132.057 8053.9 9
133.0647 101460 120
134.0362 3814.5 4
134.0726 4364.4 5
135.044 271916.5 321
135.0804 472932.5 559
137.0597 189055.6 223
139.0757 2827.6 3
140.0471 4682.4 5
141.0544 7497.9 8
144.0571 3321.2 3
145.0647 11489.3 13
146.0729 4308.3 5
147.044 160681.7 190
147.0806 17612.6 20
148.0518 11234.7 13
149.0597 163243.3 193
149.0962 14808.7 17
150.0675 207607 245
151.0754 362216.7 428
153.0546 81876.1 96
153.0909 25456.8 30
154.0628 5023 5
155.0705 4062.7 4
159.0805 7192.8 8
161.0598 73509.7 87
162.0678 4597.1 5
163.0753 227122.7 268
165.0546 101544.6 120
165.091 122034.5 144
167.034 26503.9 31
173.0961 4124.9 4
175.0753 43028.7 50
177.091 222757.4 263
179.0701 55097.8 65
181.0494 78337.3 92
189.091 36034.8 42
191.0697 4851.8 5
191.1065 14336.1 16
192.0778 2903.6 3
193.0861 26513.9 31
193.1221 21163 25
195.1016 96173.7 113
203.1066 9628.5 11
205.086 10339.8 12
207.1017 42646.8 50
233.1184 3552.3 4
235.1328 6296.3 7
//
