ACCESSION: MSBNK-LCSB-LU035306
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; 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 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 10028
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10026
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.209 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9286641.15625
MS$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$SPLASH: splash10-0a6s-9600000000-7214b690ce0279247356
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.89
51.023 C4H3+ 1 51.0229 0.78
53.0022 C3HO+ 1 53.0022 0.98
53.0386 C4H5+ 1 53.0386 0.68
55.0179 C3H3O+ 1 55.0178 0.47
55.0542 C4H7+ 1 55.0542 0.39
63.0229 C5H3+ 1 63.0229 -1.07
64.0307 C5H4+ 1 64.0308 -0.71
65.0386 C5H5+ 1 65.0386 -0.19
66.0464 C5H6+ 1 66.0464 -0.02
67.0542 C5H7+ 1 67.0542 -0.08
68.9971 C3HO2+ 1 68.9971 -0.27
69.0335 C4H5O+ 1 69.0335 -0.05
75.0229 C6H3+ 1 75.0229 0.26
77.0385 C6H5+ 1 77.0386 -0.39
78.0464 C6H6+ 1 78.0464 -0.32
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.23
82.0048 C4H2O2+ 1 82.0049 -0.99
83.0127 C4H3O2+ 1 83.0128 -0.38
83.049 C5H7O+ 1 83.0491 -1.21
90.0464 C7H6+ 1 90.0464 -0.03
91.0543 C7H7+ 1 91.0542 0.42
92.0257 C6H4O+ 1 92.0257 0.27
93.0336 C6H5O+ 1 93.0335 0.87
93.0699 C7H9+ 1 93.0699 0.78
94.0414 C6H6O+ 1 94.0413 0.39
95.0492 C6H7O+ 1 95.0491 0.18
103.0543 C8H7+ 1 103.0542 0.33
104.062 C8H8+ 1 104.0621 -0.15
105.0336 C7H5O+ 1 105.0335 0.92
105.0699 C8H9+ 1 105.0699 0.4
107.0492 C7H7O+ 1 107.0491 0.2
108.0571 C7H8O+ 1 108.057 0.8
109.0285 C6H5O2+ 1 109.0284 0.49
109.0649 C7H9O+ 1 109.0648 0.62
110.0363 C6H6O2+ 1 110.0362 0.24
111.0441 C6H7O2+ 1 111.0441 0.14
115.0542 C9H7+ 1 115.0542 0.11
116.062 C9H8+ 1 116.0621 -0.45
117.0699 C9H9+ 1 117.0699 0.3
118.0413 C8H6O+ 1 118.0413 -0.17
119.0492 C8H7O+ 1 119.0491 0.25
119.0855 C9H11+ 1 119.0855 0.11
120.0569 C8H8O+ 1 120.057 -0.35
121.0285 C7H5O2+ 1 121.0284 0.57
121.0648 C8H9O+ 1 121.0648 0.12
122.0363 C7H6O2+ 1 122.0362 0.48
123.0441 C7H7O2+ 1 123.0441 0.26
124.0518 C7H8O2+ 1 124.0519 -0.76
125.0598 C7H9O2+ 1 125.0597 0.56
128.0621 C10H8+ 1 128.0621 0.05
129.0698 C10H9+ 1 129.0699 -0.28
131.0493 C9H7O+ 1 131.0491 1.12
131.0857 C10H11+ 1 131.0855 1.05
132.0569 C9H8O+ 1 132.057 -0.25
133.0284 C8H5O2+ 1 133.0284 -0.39
133.0648 C9H9O+ 1 133.0648 0.11
134.0362 C8H6O2+ 1 134.0362 -0.14
134.0726 C9H10O+ 1 134.0726 0.02
135.0441 C8H7O2+ 1 135.0441 0.11
135.0803 C9H11O+ 1 135.0804 -0.74
136.0519 C8H8O2+ 1 136.0519 -0.09
137.0596 C8H9O2+ 1 137.0597 -0.63
140.0468 C7H8O3+ 1 140.0468 0.16
141.0696 C11H9+ 1 141.0699 -1.64
144.0569 C10H8O+ 1 144.057 -0.65
145.0648 C10H9O+ 1 145.0648 0.01
146.072 C10H10O+ 1 146.0726 -4.26
147.0441 C9H7O2+ 1 147.0441 0.2
147.0803 C10H11O+ 1 147.0804 -1
149.0597 C9H9O2+ 1 149.0597 0.03
149.0959 C10H13O+ 1 149.0961 -1.46
150.0676 C9H10O2+ 1 150.0675 0.15
151.039 C8H7O3+ 1 151.039 0.33
151.0755 C9H11O2+ 1 151.0754 0.88
153.0544 C8H9O3+ 1 153.0546 -1.23
154.0619 C8H10O3+ 1 154.0624 -3.29
159.0806 C11H11O+ 1 159.0804 0.91
161.0598 C10H9O2+ 1 161.0597 0.8
163.0752 C10H11O2+ 1 163.0754 -0.67
165.0546 C9H9O3+ 1 165.0546 -0.02
165.0909 C10H13O2+ 1 165.091 -0.35
175.0752 C11H11O2+ 1 175.0754 -0.78
177.0547 C10H9O3+ 1 177.0546 0.52
177.0908 C11H13O2+ 1 177.091 -0.91
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 7035.3 9
51.023 7646.6 9
53.0022 22441.7 28
53.0386 212484.9 273
55.0179 113279.3 145
55.0542 13988.2 17
63.0229 23600.8 30
64.0307 17545.4 22
65.0386 337646.4 434
66.0464 23982.9 30
67.0542 189893.3 244
68.9971 21798.3 28
69.0335 15824 20
75.0229 46988.4 60
77.0385 192705.8 247
78.0464 14457.4 18
79.0542 725137.2 932
81.0335 426991.9 549
82.0048 9983.8 12
83.0127 3450.5 4
83.049 5472 7
90.0464 4529.7 5
91.0543 369669.6 475
92.0257 182953.5 235
93.0336 60699.3 78
93.0699 35504.2 45
94.0414 111297.3 143
95.0492 776483.8 999
103.0543 305404 392
104.062 7326.2 9
105.0336 122165.7 157
105.0699 393375.7 506
107.0492 413120.1 531
108.0571 5569.2 7
109.0285 415145.2 534
109.0649 32816 42
110.0363 14817.3 19
111.0441 86442.6 111
115.0542 82732.6 106
116.062 15083.8 19
117.0699 17567.6 22
118.0413 23100.5 29
119.0492 42503 54
119.0855 6909.3 8
120.0569 12740.6 16
121.0285 52955.6 68
121.0648 50431.8 64
122.0363 41121.1 52
123.0441 182116.2 234
124.0518 5020.8 6
125.0598 16409.7 21
128.0621 13517.3 17
129.0698 7330.7 9
131.0493 45924 59
131.0857 4487.6 5
132.0569 7148.4 9
133.0284 8140 10
133.0648 46530.4 59
134.0362 7429.6 9
134.0726 5399.3 6
135.0441 102394.5 131
135.0803 19267.6 24
136.0519 3321.1 4
137.0596 27799.5 35
140.0468 5972.4 7
141.0696 3307.5 4
144.0569 3901.7 5
145.0648 9994.3 12
146.072 2534.8 3
147.0441 101515.2 130
147.0803 9616.7 12
149.0597 34954.1 44
149.0959 4888.8 6
150.0676 31020.6 39
151.039 9367 12
151.0755 39612.9 50
153.0544 2513.1 3
154.0619 3508.8 4
159.0806 3683.9 4
161.0598 17363.7 22
163.0752 9331.6 12
165.0546 7665.6 9
165.0909 8576.7 11
175.0752 6921.3 8
177.0547 5607 7
177.0908 12674 16
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