ACCESSION: MSBNK-LCSB-LU035356
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 5390
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5386
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.176 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13753300.3291
MS$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$SPLASH: splash10-0a4i-0900000000-0ef8d82ed02e85a27220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.11
65.0397 C5H5- 1 65.0397 0.26
67.019 C4H3O- 1 67.0189 0.25
81.0347 C5H5O- 1 81.0346 0.78
83.0503 C5H7O- 1 83.0502 0.49
91.0554 C7H7- 1 91.0553 0.38
93.0346 C6H5O- 1 93.0346 0.34
95.0139 C5H3O2- 1 95.0139 0.36
95.0504 C6H7O- 1 95.0502 1.71
105.071 C8H9- 1 105.071 -0.01
107.0501 C7H7O- 1 107.0502 -1.04
107.0867 C8H11- 1 107.0866 0.73
108.0217 C6H4O2- 1 108.0217 0.27
109.0294 C6H5O2- 1 109.0295 -0.67
117.0346 C8H5O- 1 117.0346 0.4
119.0503 C8H7O- 1 119.0502 0.46
119.0866 C9H11- 1 119.0866 0.14
120.058 C8H8O- 1 120.0581 -0.4
121.0295 C7H5O2- 1 121.0295 0.21
122.0373 C7H6O2- 1 122.0373 -0.2
123.009 C6H3O3- 1 123.0088 1.52
123.0453 C7H7O2- 1 123.0452 1.08
130.0423 C9H6O- 1 130.0424 -0.57
131.0503 C9H7O- 1 131.0502 0.39
133.0659 C9H9O- 1 133.0659 0.32
135.0452 C8H7O2- 1 135.0452 0.42
136.0165 C7H4O3- 1 136.0166 -0.5
136.0529 C8H8O2- 1 136.053 -0.23
145.0658 C10H9O- 1 145.0659 -0.84
146.0376 C9H6O2- 1 146.0373 2.17
147.0816 C10H11O- 1 147.0815 0.45
148.0529 C9H8O2- 1 148.053 -0.82
149.0243 C8H5O3- 1 149.0244 -0.63
149.0608 C9H9O2- 1 149.0608 -0.08
149.0972 C10H13O- 1 149.0972 -0.23
151.0765 C9H11O2- 1 151.0765 0.16
159.0452 C10H7O2- 1 159.0452 0.08
161.0245 C9H5O3- 1 161.0244 0.64
161.0969 C11H13O- 1 161.0972 -1.83
163.0401 C9H7O3- 1 163.0401 0.48
164.0479 C9H8O3- 1 164.0479 0.03
167.035 C8H7O4- 1 167.035 0.22
173.0606 C11H9O2- 1 173.0608 -0.94
175.0402 C10H7O3- 1 175.0401 0.64
175.0764 C11H11O2- 1 175.0765 -0.37
176.0478 C10H8O3- 1 176.0479 -0.73
177.0557 C10H9O3- 1 177.0557 0.15
178.0275 C9H6O4- 1 178.0272 1.93
179.0348 C9H7O4- 1 179.035 -0.96
189.0553 C11H9O3- 1 189.0557 -2.41
191.0716 C11H11O3- 1 191.0714 1
193.087 C11H13O3- 1 193.087 -0.09
195.0667 C10H11O4- 1 195.0663 2.1
196.0376 C9H8O5- 1 196.0377 -0.5
205.087 C12H13O3- 1 205.087 -0.07
208.0375 C10H8O5- 1 208.0377 -0.98
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
59.0138 5487.5 1
65.0397 24783.3 8
67.019 78448 25
81.0347 49774.8 16
83.0503 34085.2 11
91.0554 118419.7 38
93.0346 52612.9 17
95.0139 9928.6 3
95.0504 20300.4 6
105.071 29980.4 9
107.0501 8141.6 2
107.0867 79005.1 25
108.0217 3050922.2 999
109.0294 66902.4 21
117.0346 94820 31
119.0503 10956.6 3
119.0866 10718.6 3
120.058 8581.9 2
121.0295 574283.9 188
122.0373 71030.2 23
123.009 13301.1 4
123.0453 11022.9 3
130.0423 19609.5 6
131.0503 14823.6 4
133.0659 172929.3 56
135.0452 194037.3 63
136.0165 30066.2 9
136.0529 69501.3 22
145.0658 4220.1 1
146.0376 5238.5 1
147.0816 13040.2 4
148.0529 8861.1 2
149.0243 16682.6 5
149.0608 26070.8 8
149.0972 39045 12
151.0765 103098.8 33
159.0452 29965.9 9
161.0245 65548.2 21
161.0969 3793.9 1
163.0401 979928.7 320
164.0479 64232.7 21
167.035 6777.5 2
173.0606 8217.3 2
175.0402 24062 7
175.0764 11523.8 3
176.0478 6807.6 2
177.0557 278212 91
178.0275 4849.9 1
179.0348 8698.1 2
189.0553 4852.8 1
191.0716 33863.2 11
193.087 53408.6 17
195.0667 13487.8 4
196.0376 8703.2 2
205.087 14849.2 4
208.0375 7239.7 2
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