ACCESSION: MSBNK-LCSB-LU035305
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 10047
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10042
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.209 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8710811.125
MS$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$SPLASH: splash10-0a4i-6900000000-6b896e25313e85b6bd11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.35
51.023 C4H3+ 1 51.0229 0.71
53.0022 C3HO+ 1 53.0022 -0.32
53.0386 C4H5+ 1 53.0386 0.75
55.0178 C3H3O+ 1 55.0178 0.06
55.0542 C4H7+ 1 55.0542 0.25
63.023 C5H3+ 1 63.0229 0.38
64.0307 C5H4+ 1 64.0308 -0.95
65.0386 C5H5+ 1 65.0386 -0.3
66.0464 C5H6+ 1 66.0464 0.1
67.0542 C5H7+ 1 67.0542 -0.3
68.9971 C3HO2+ 1 68.9971 -0.6
69.0335 C4H5O+ 1 69.0335 0.28
75.023 C6H3+ 1 75.0229 0.56
77.0385 C6H5+ 1 77.0386 -0.58
78.0464 C6H6+ 1 78.0464 0.37
79.0542 C6H7+ 1 79.0542 -0.18
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 -0.16
82.0049 C4H2O2+ 1 82.0049 0.03
83.0127 C4H3O2+ 1 83.0128 -0.65
83.0492 C5H7O+ 1 83.0491 0.16
90.0464 C7H6+ 1 90.0464 -0.2
91.0543 C7H7+ 1 91.0542 0.33
92.0257 C6H4O+ 1 92.0257 0.19
93.0335 C6H5O+ 1 93.0335 0.62
93.0699 C7H9+ 1 93.0699 0.61
94.0414 C6H6O+ 1 94.0413 0.8
95.0492 C6H7O+ 1 95.0491 0.26
103.0543 C8H7+ 1 103.0542 0.48
104.0621 C8H8+ 1 104.0621 0.66
105.0336 C7H5O+ 1 105.0335 0.7
105.0699 C8H9+ 1 105.0699 0.4
107.0492 C7H7O+ 1 107.0491 0.34
107.0855 C8H11+ 1 107.0855 -0.17
109.0285 C6H5O2+ 1 109.0284 0.49
109.0648 C7H9O+ 1 109.0648 0.34
110.0363 C6H6O2+ 1 110.0362 0.93
111.0441 C6H7O2+ 1 111.0441 0.14
115.0543 C9H7+ 1 115.0542 0.37
116.0621 C9H8+ 1 116.0621 0.73
117.0699 C9H9+ 1 117.0699 0.04
118.0411 C8H6O+ 1 118.0413 -1.66
119.0493 C8H7O+ 1 119.0491 1.15
119.0855 C9H11+ 1 119.0855 -0.08
120.0572 C8H8O+ 1 120.057 1.74
121.0285 C7H5O2+ 1 121.0284 0.57
121.0648 C8H9O+ 1 121.0648 0.19
122.0363 C7H6O2+ 1 122.0362 0.29
123.0441 C7H7O2+ 1 123.0441 0.07
124.0521 C7H8O2+ 1 124.0519 1.7
125.0597 C7H9O2+ 1 125.0597 -0.11
128.062 C10H8+ 1 128.0621 -0.3
129.0699 C10H9+ 1 129.0699 0.2
131.0492 C9H7O+ 1 131.0491 0.3
131.0856 C10H11+ 1 131.0855 0.94
132.0571 C9H8O+ 1 132.057 0.9
133.0285 C8H5O2+ 1 133.0284 0.87
133.0648 C9H9O+ 1 133.0648 0
134.0362 C8H6O2+ 1 134.0362 -0.48
134.0729 C9H10O+ 1 134.0726 2.18
135.0441 C8H7O2+ 1 135.0441 0
135.0804 C9H11O+ 1 135.0804 -0.18
136.0518 C8H8O2+ 1 136.0519 -0.88
137.0598 C8H9O2+ 1 137.0597 0.37
140.0469 C7H8O3+ 1 140.0468 0.81
141.0546 C7H9O3+ 1 141.0546 -0.15
141.0701 C11H9+ 1 141.0699 1.28
144.0572 C10H8O+ 1 144.057 1.36
145.0649 C10H9O+ 1 145.0648 0.95
146.0726 C10H10O+ 1 146.0726 -0.29
147.044 C9H7O2+ 1 147.0441 -0.11
147.0807 C10H11O+ 1 147.0804 1.6
148.0516 C9H8O2+ 1 148.0519 -1.74
149.0598 C9H9O2+ 1 149.0597 0.44
149.0963 C10H13O+ 1 149.0961 1.31
150.0676 C9H10O2+ 1 150.0675 0.46
151.0393 C8H7O3+ 1 151.039 2.15
151.0754 C9H11O2+ 1 151.0754 0.37
153.0546 C8H9O3+ 1 153.0546 -0.14
154.0624 C8H10O3+ 1 154.0624 -0.61
159.0805 C11H11O+ 1 159.0804 0.34
161.0597 C10H9O2+ 1 161.0597 -0.33
163.0754 C10H11O2+ 1 163.0754 0.08
165.0547 C9H9O3+ 1 165.0546 0.72
165.0911 C10H13O2+ 1 165.091 0.3
167.0339 C8H7O4+ 1 167.0339 0.25
174.0678 C11H10O2+ 1 174.0675 1.57
175.0756 C11H11O2+ 1 175.0754 1.31
177.0544 C10H9O3+ 1 177.0546 -1.12
177.0911 C11H13O2+ 1 177.091 0.65
179.0701 C10H11O3+ 1 179.0703 -0.73
181.0494 C9H9O4+ 1 181.0495 -0.72
189.0908 C12H13O2+ 1 189.091 -1.28
193.086 C11H13O3+ 1 193.0859 0.55
193.1225 C12H17O2+ 1 193.1223 0.98
195.1017 C11H15O3+ 1 195.1016 0.91
207.1014 C12H15O3+ 1 207.1016 -0.63
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
50.0152 4946.6 6
51.023 5241.7 7
53.0022 12721.1 17
53.0386 130235.2 177
55.0178 106549.4 145
55.0542 7754.1 10
63.023 6008.7 8
64.0307 2999 4
65.0386 206506.9 282
66.0464 8285.3 11
67.0542 150650.8 205
68.9971 19404.7 26
69.0335 13910.1 19
75.023 19741.5 26
77.0385 132953.5 181
78.0464 3669.7 5
79.0542 731227.4 999
81.0335 228944.8 312
81.0699 21107.5 28
82.0049 3050.8 4
83.0127 3740.6 5
83.0492 4607.5 6
90.0464 2770 3
91.0543 261769.1 357
92.0257 99470.7 135
93.0335 104751.3 143
93.0699 50633.2 69
94.0414 70234.2 95
95.0492 717052.4 979
103.0543 225291.2 307
104.0621 3034.8 4
105.0336 110006 150
105.0699 580906.7 793
107.0492 602189.1 822
107.0855 37010.7 50
109.0285 585812.4 800
109.0648 63325.7 86
110.0363 13130.2 17
111.0441 121352.2 165
115.0543 65559.1 89
116.0621 10071.6 13
117.0699 30084.4 41
118.0411 12372.1 16
119.0493 36102.1 49
119.0855 13409.6 18
120.0572 11890.4 16
121.0285 58421.7 79
121.0648 69099 94
122.0363 54663.2 74
123.0441 349825.7 477
124.0521 13328 18
125.0597 37251.7 50
128.062 11524.4 15
129.0699 9271.3 12
131.0492 43075 58
131.0856 9063.3 12
132.0571 7730.4 10
133.0285 10430.7 14
133.0648 76804.7 104
134.0362 6928.9 9
134.0729 3697.3 5
135.0441 179698.4 245
135.0804 106927.7 146
136.0518 3248.6 4
137.0598 75091 102
140.0469 8597.4 11
141.0546 5442.6 7
141.0701 2871.8 3
144.0572 6123.1 8
145.0649 8716.1 11
146.0726 4829.2 6
147.044 171143.4 233
147.0807 12855.5 17
148.0516 8148.4 11
149.0598 73711.9 100
149.0963 19398.1 26
150.0676 94622.4 129
151.0393 7257.1 9
151.0754 141447.1 193
153.0546 17015.5 23
154.0624 5388.7 7
159.0805 7996.3 10
161.0597 42806.7 58
163.0754 39964.6 54
165.0547 40338.1 55
165.0911 38359.2 52
167.0339 3682.4 5
174.0678 6560 8
175.0756 14477.1 19
177.0544 12584.9 17
177.0911 67122.8 91
179.0701 10668.3 14
181.0494 5569.9 7
189.0908 10940.4 14
193.086 6438.2 8
193.1225 4323.7 5
195.1017 8387.4 11
207.1014 4770.8 6
//
