ACCESSION: MSBNK-LCSB-LU035301
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; LC-ESI-QFT; MS2; CE: 15; 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 10106
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10104
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 12402041
MS$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$SPLASH: splash10-0udi-0401900000-e74e03451a2f56080eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0445 C7H7O2+ 1 123.0441 3.36
135.0804 C9H11O+ 1 135.0804 -0.18
137.0596 C8H9O2+ 1 137.0597 -0.96
149.0596 C9H9O2+ 1 149.0597 -0.58
150.0676 C9H10O2+ 1 150.0675 0.15
151.0753 C9H11O2+ 1 151.0754 -0.44
153.0911 C9H13O2+ 1 153.091 0.5
163.0753 C10H11O2+ 1 163.0754 -0.11
165.091 C10H13O2+ 1 165.091 0.21
181.0494 C9H9O4+ 1 181.0495 -0.63
191.0704 C11H11O3+ 1 191.0703 0.42
191.1066 C12H15O2+ 1 191.1067 -0.18
193.0862 C11H13O3+ 1 193.0859 1.26
193.1224 C12H17O2+ 1 193.1223 0.5
195.1016 C11H15O3+ 1 195.1016 0.2
205.1222 C13H17O2+ 1 205.1223 -0.35
207.1016 C12H15O3+ 1 207.1016 0.33
209.0808 C11H13O4+ 1 209.0808 0.06
233.1172 C14H17O3+ 1 233.1172 0.09
235.1327 C14H19O3+ 1 235.1329 -0.77
285.1485 C18H21O3+ 1 285.1485 -0.2
297.1477 C19H21O3+ 1 297.1485 -2.78
315.1592 C19H23O4+ 1 315.1591 0.27
343.1544 C20H23O5+ 1 343.154 1.06
357.1697 C21H25O5+ 1 357.1697 0.15
361.1646 C20H25O6+ 1 361.1646 0.13
403.1753 C22H27O7+ 1 403.1751 0.37
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
123.0445 5196.4 1
135.0804 20387.4 3
137.0596 5664.5 1
149.0596 13881 2
150.0676 11487 2
151.0753 55128.9 10
153.0911 49559.1 9
163.0753 1333676.9 257
165.091 183274.4 35
181.0494 40804.1 7
191.0704 79265.4 15
191.1066 68380.2 13
193.0862 26042.5 5
193.1224 388440.4 74
195.1016 333529.7 64
205.1222 33923.5 6
207.1016 31387.7 6
209.0808 106019.7 20
233.1172 7787 1
235.1327 44911 8
285.1485 5525.3 1
297.1477 12708.8 2
315.1592 393238.7 75
343.1544 95117.6 18
357.1697 321060.2 61
361.1646 227328.2 43
403.1753 5183209.5 999
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