ACCESSION: MSBNK-LCSB-LU035302
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; LC-ESI-QFT; MS2; CE: 30; 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 10068
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10066
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 10695082.96875
MS$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$SPLASH: splash10-03di-0900000000-2688f86b80077bc12cf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.54
65.0386 C5H5+ 1 65.0386 -0.19
69.0335 C4H5O+ 1 69.0335 0.06
77.0386 C6H5+ 1 77.0386 0.8
79.0542 C6H7+ 1 79.0542 0.21
91.0542 C7H7+ 1 91.0542 -0.42
93.0699 C7H9+ 1 93.0699 0.37
95.0491 C6H7O+ 1 95.0491 -0.22
103.0542 C8H7+ 1 103.0542 -0.56
105.0335 C7H5O+ 1 105.0335 0.19
105.07 C8H9+ 1 105.0699 0.91
107.0492 C7H7O+ 1 107.0491 0.34
107.0856 C8H11+ 1 107.0855 0.47
109.0284 C6H5O2+ 1 109.0284 0.21
109.0648 C7H9O+ 1 109.0648 0.48
111.0441 C6H7O2+ 1 111.0441 0.34
117.07 C9H9+ 1 117.0699 0.96
121.0647 C8H9O+ 1 121.0648 -0.76
123.0441 C7H7O2+ 1 123.0441 0.07
125.0598 C7H9O2+ 1 125.0597 0.68
133.0648 C9H9O+ 1 133.0648 0.11
135.0441 C8H7O2+ 1 135.0441 0.34
135.0805 C9H11O+ 1 135.0804 0.16
137.0598 C8H9O2+ 1 137.0597 0.37
145.0648 C10H9O+ 1 145.0648 -0.2
149.0598 C9H9O2+ 1 149.0597 0.54
150.0676 C9H10O2+ 1 150.0675 0.56
151.0754 C9H11O2+ 1 151.0754 0.57
153.0546 C8H9O3+ 1 153.0546 0.06
153.091 C9H13O2+ 1 153.091 0.21
161.0597 C10H9O2+ 1 161.0597 -0.24
163.0754 C10H11O2+ 1 163.0754 0.17
165.0548 C9H9O3+ 1 165.0546 0.81
165.091 C10H13O2+ 1 165.091 0.02
167.0339 C8H7O4+ 1 167.0339 0.16
175.0756 C11H11O2+ 1 175.0754 1.14
177.091 C11H13O2+ 1 177.091 0.04
179.0704 C10H11O3+ 1 179.0703 0.64
181.0496 C9H9O4+ 1 181.0495 0.12
189.0911 C12H13O2+ 1 189.091 0.34
191.0704 C11H11O3+ 1 191.0703 0.42
191.1067 C12H15O2+ 1 191.1067 0.38
193.0862 C11H13O3+ 1 193.0859 1.26
193.1224 C12H17O2+ 1 193.1223 0.74
195.1017 C11H15O3+ 1 195.1016 0.44
203.1069 C13H15O2+ 1 203.1067 1.17
205.0866 C12H13O3+ 1 205.0859 3.41
205.1223 C13H17O2+ 1 205.1223 0.17
207.1017 C12H15O3+ 1 207.1016 0.41
209.0809 C11H13O4+ 1 209.0808 0.35
215.07 C13H11O3+ 1 215.0703 -1.41
217.1223 C14H17O2+ 1 217.1223 0.16
233.1174 C14H17O3+ 1 233.1172 0.94
235.133 C14H19O3+ 1 235.1329 0.4
255.1378 C17H19O2+ 1 255.138 -0.58
257.1172 C16H17O3+ 1 257.1172 -0.02
273.1114 C16H17O4+ 1 273.1121 -2.72
285.1481 C18H21O3+ 1 285.1485 -1.59
297.1484 C19H21O3+ 1 297.1485 -0.32
315.1588 C19H23O4+ 1 315.1591 -0.8
343.1547 C20H23O5+ 1 343.154 1.95
357.1698 C21H25O5+ 1 357.1697 0.49
361.1648 C20H25O6+ 1 361.1646 0.55
403.1754 C22H27O7+ 1 403.1751 0.68
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0179 7415.2 2
65.0386 3472 1
69.0335 3566.9 1
77.0386 6999.5 2
79.0542 18721.9 5
91.0542 6262.7 1
93.0699 3405.8 1
95.0491 33288 10
103.0542 4664.4 1
105.0335 3280.2 1
105.07 28605.1 8
107.0492 190564 58
107.0856 13345.8 4
109.0284 29788.3 9
109.0648 9212 2
111.0441 22335.8 6
117.07 12818.7 3
121.0647 9583.2 2
123.0441 132528.3 40
125.0598 6998.6 2
133.0648 24553.7 7
135.0441 60383.2 18
135.0805 591295.4 181
137.0598 162071.6 49
145.0648 7713.9 2
149.0598 135892.5 41
150.0676 162653 49
151.0754 413264.6 126
153.0546 74163.6 22
153.091 126915.5 38
161.0597 8303.5 2
163.0754 3262507.2 999
165.0548 57940.2 17
165.091 659441.6 201
167.0339 85581.2 26
175.0756 24135 7
177.091 69526.9 21
179.0704 31312.2 9
181.0496 583091.8 178
189.0911 22924.6 7
191.0704 28327.5 8
191.1067 149429.5 45
193.0862 216911.7 66
193.1224 650258.9 199
195.1017 1001931.8 306
203.1069 4519.5 1
205.0866 16824.5 5
205.1223 74452.9 22
207.1017 443031.3 135
209.0809 58073.5 17
215.07 5897 1
217.1223 6200.9 1
233.1174 70802 21
235.133 52085.3 15
255.1378 8086.2 2
257.1172 13003.2 3
273.1114 3929.8 1
285.1481 5392.3 1
297.1484 7965.5 2
315.1588 54502.8 16
343.1547 11379.5 3
357.1698 183848.8 56
361.1648 35065.6 10
403.1754 127992.6 39
//
