ACCESSION: MSBNK-LCSB-LU035353
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; LC-ESI-QFT; MS2; CE: 45; 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 5409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5406
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 16680687.73047
MS$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$SPLASH: splash10-0a4l-0900000000-4ce51134ed678a9bc153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
85.0296 C4H5O2- 1 85.0295 0.74
93.0346 C6H5O- 1 93.0346 0.42
95.0138 C5H3O2- 1 95.0139 -0.77
107.0867 C8H11- 1 107.0866 1.02
108.0216 C6H4O2- 1 108.0217 -0.43
109.0294 C6H5O2- 1 109.0295 -1.09
121.0295 C7H5O2- 1 121.0295 -0.29
122.0373 C7H6O2- 1 122.0373 -0.26
123.0094 C6H3O3- 1 123.0088 4.8
123.0451 C7H7O2- 1 123.0452 -0.1
133.0661 C9H9O- 1 133.0659 1.46
149.0971 C10H13O- 1 149.0972 -0.75
151.0764 C9H11O2- 1 151.0765 -0.44
161.0972 C11H13O- 1 161.0972 0.06
163.04 C9H7O3- 1 163.0401 -0.17
164.0479 C9H8O3- 1 164.0479 0.21
175.0766 C11H11O2- 1 175.0765 0.85
177.0557 C10H9O3- 1 177.0557 -0.11
191.0714 C11H11O3- 1 191.0714 0.2
191.108 C12H15O2- 1 191.1078 1.35
192.0793 C11H12O3- 1 192.0792 0.61
193.0869 C11H13O3- 1 193.087 -0.56
195.066 C10H11O4- 1 195.0663 -1.5
196.0375 C9H8O5- 1 196.0377 -1.27
205.0869 C12H13O3- 1 205.087 -0.52
233.1182 C14H17O3- 1 233.1183 -0.52
343.1549 C20H23O5- 1 343.1551 -0.64
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
85.0296 12468.2 1
93.0346 14295.9 1
95.0138 14251.9 1
107.0867 15556.1 2
108.0216 7547768.5 999
109.0294 170414.8 22
121.0295 100795.2 13
122.0373 347994.6 46
123.0094 13796.2 1
123.0451 79356.3 10
133.0661 14321.5 1
149.0971 94361.1 12
151.0764 111356.7 14
161.0972 9907.4 1
163.04 495960.9 65
164.0479 50311.7 6
175.0766 8960.7 1
177.0557 401305 53
191.0714 93978.3 12
191.108 13176.3 1
192.0793 74012.4 9
193.0869 3848369.2 509
195.066 21371.2 2
196.0375 10544 1
205.0869 331165.2 43
233.1182 149245.4 19
343.1549 164634.9 21
//
