ACCESSION: MSBNK-LCSB-LU035354
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 5422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5420
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.176 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 16650921.64258
MS$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$SPLASH: splash10-0a4i-0900000000-db8695c558bd1e0196f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0346 C5H5O- 1 81.0346 0.21
85.0297 C4H5O2- 1 85.0295 2.35
91.0553 C7H7- 1 91.0553 0.13
93.0345 C6H5O- 1 93.0346 -0.56
95.0138 C5H3O2- 1 95.0139 -0.6
95.0502 C6H7O- 1 95.0502 -0.7
107.0868 C8H11- 1 107.0866 1.52
108.0217 C6H4O2- 1 108.0217 -0.15
109.0294 C6H5O2- 1 109.0295 -0.95
119.0867 C9H11- 1 119.0866 0.78
120.0581 C8H8O- 1 120.0581 0.3
121.0295 C7H5O2- 1 121.0295 0.09
122.0373 C7H6O2- 1 122.0373 0.18
123.0087 C6H3O3- 1 123.0088 -0.28
123.0452 C7H7O2- 1 123.0452 0.21
133.0659 C9H9O- 1 133.0659 0.43
135.0451 C8H7O2- 1 135.0452 -0.14
136.0529 C8H8O2- 1 136.053 -0.57
149.0609 C9H9O2- 1 149.0608 0.54
149.0971 C10H13O- 1 149.0972 -0.34
151.0403 C8H7O3- 1 151.0401 1.33
151.0764 C9H11O2- 1 151.0765 -0.24
161.0246 C9H5O3- 1 161.0244 1.31
161.097 C11H13O- 1 161.0972 -0.98
163.0401 C9H7O3- 1 163.0401 0.2
164.0479 C9H8O3- 1 164.0479 -0.06
175.0764 C11H11O2- 1 175.0765 -0.11
176.0482 C10H8O3- 1 176.0479 1.78
177.0557 C10H9O3- 1 177.0557 -0.11
189.0559 C11H9O3- 1 189.0557 0.98
191.0714 C11H11O3- 1 191.0714 0.2
192.079 C11H12O3- 1 192.0792 -0.82
193.0869 C11H13O3- 1 193.087 -0.4
195.0662 C10H11O4- 1 195.0663 -0.32
196.0377 C9H8O5- 1 196.0377 -0.18
205.087 C12H13O3- 1 205.087 -0.22
208.038 C10H8O5- 1 208.0377 1.3
233.1184 C14H17O3- 1 233.1183 0.26
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
81.0346 11773 1
85.0297 14350 2
91.0553 8531.2 1
93.0345 19947 2
95.0138 18755.1 2
95.0502 6931.7 1
107.0868 65623.2 9
108.0217 6713069.5 999
109.0294 167140.4 24
119.0867 12327 1
120.0581 9194.2 1
121.0295 154803.7 23
122.0373 249268.4 37
123.0087 11482.9 1
123.0452 45471.3 6
133.0659 129307.5 19
135.0451 41404.7 6
136.0529 30555.1 4
149.0609 13077.5 1
149.0971 191605.6 28
151.0403 18166.3 2
151.0764 358029.2 53
161.0246 14437 2
161.097 21705.4 3
163.0401 1109954.6 165
164.0479 138305.7 20
175.0764 36949.9 5
176.0482 12637.3 1
177.0557 781419.5 116
189.0559 9203.3 1
191.0714 127807.5 19
192.079 7479.2 1
193.0869 1541855.4 229
195.0662 61792.6 9
196.0377 24633.3 3
205.087 189293.1 28
208.038 13033.2 1
233.1184 24475.6 3
//
