MassBank Record: LU035352

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4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU035352
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5488
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5486

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19610384.26465
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$SPLASH: splash10-0006-0905000000-0f0585607789acae9ebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0138 C5H3O2- 1 95.0139 -1.01
  108.0217 C6H4O2- 1 108.0217 0.06
  109.0294 C6H5O2- 1 109.0295 -1.23
  121.0295 C7H5O2- 1 121.0295 -0.04
  122.0373 C7H6O2- 1 122.0373 -0.07
  123.0452 C7H7O2- 1 123.0452 0.02
  149.0972 C10H13O- 1 149.0972 0.17
  151.0766 C9H11O2- 1 151.0765 1.07
  163.0398 C9H7O3- 1 163.0401 -1.77
  164.0481 C9H8O3- 1 164.0479 1.33
  167.0348 C8H7O4- 1 167.035 -1.33
  177.0556 C10H9O3- 1 177.0557 -0.45
  178.1002 C11H14O2- 1 178.0999 1.66
  191.0713 C11H11O3- 1 191.0714 -0.6
  191.108 C12H15O2- 1 191.1078 1.12
  192.0792 C11H12O3- 1 192.0792 0.22
  193.0869 C11H13O3- 1 193.087 -0.48
  205.087 C12H13O3- 1 205.087 -0.29
  233.1183 C14H17O3- 1 233.1183 -0.06
  301.144 C18H21O4- 1 301.1445 -1.61
  343.1549 C20H23O5- 1 343.1551 -0.46
  357.1707 C21H25O5- 1 357.1707 -0.24
  401.1604 C22H25O7- 1 401.1606 -0.53
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  95.0138 7870 1
  108.0217 3385705 623
  109.0294 70656 13
  121.0295 82536.3 15
  122.0373 480408.8 88
  123.0452 129873.5 23
  149.0972 27163.3 5
  151.0766 16238.5 2
  163.0398 120768.8 22
  164.0481 11624.5 2
  167.0348 18090.1 3
  177.0556 90745.7 16
  178.1002 9864.2 1
  191.0713 51500.1 9
  191.108 13144.6 2
  192.0792 118252.4 21
  193.0869 4340549.5 799
  205.087 178366.4 32
  233.1183 377269 69
  301.144 8356.7 1
  343.1549 5423786 999
  357.1707 317667.9 58
  401.1604 295535.2 54
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