ACCESSION: MSBNK-Eawag-EQ371602
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3716

CH$NAME: 2-Naphthoxyacetic acid
CH$NAME: beta-Naphthoxyacetic acid
CH$NAME: (2-Naphthyloxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O₃
CH$EXACT_MASS: 202.06299
CH$SMILES: C1=CC=C2C=C(C=CC2=C1)OCC(=O)O
CH$IUPAC: InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
CH$LINK: CAS 120-23-0
CH$LINK: CHEBI 50397
CH$LINK: KEGG C18750
CH$LINK: PUBCHEM CID:8422
CH$LINK: INCHIKEY RZCJYMOBWVJQGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8115
CH$LINK: COMPTOX DTXSID2042195

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.1747
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0900000000-24430b46ba77c90bda89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.24
  67.0542 C5H7+ 1 67.0542 0.2
  69.0698 C5H9+ 1 69.0699 -0.53
  77.0382 C6H5+ 1 77.0386 -4.5
  81.0698 C6H9+ 1 81.0699 -0.82
  83.0855 C6H11+ 1 83.0855 -0.32
  87.0441 C4H7O2+ 1 87.0441 0.39
  93.0699 C7H9+ 1 93.0699 0.04
  103.0542 C8H7+ 1 103.0542 0.03
  107.0855 C8H11+ 1 107.0855 0.22
  111.0439 C6H7O2+ 1 111.0441 -0.95
  111.0804 C7H11O+ 1 111.0804 0.08
  115.0542 C9H7+ 1 115.0542 0.12
  127.054 C10H7+ 1 127.0542 -1.86
  128.0619 C10H8+ 1 128.0621 -0.95
  129.0699 C10H9+ 1 129.0699 -0.05
  135.0805 C9H11O+ 1 135.0804 0.51
  139.0754 C8H11O2+ 1 139.0754 0.53
  143.0854 C11H11+ 1 143.0855 -0.68
  144.0571 C10H8O+ 1 144.057 0.72
  145.0649 C10H9O+ 1 145.0648 0.54
  155.0605 C10H7N2+ 1 155.0604 0.61
  157.0648 C11H9O+ 1 157.0648 0.12
  175.0753 C11H11O2+ 1 175.0754 -0.15
  185.0598 C12H9O2+ 1 185.0597 0.29
  203.0706 C12H11O3+ 1 203.0703 1.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0542 5525.1 1
  67.0542 2998.9 1
  69.0698 4550.3 1
  77.0382 2953.9 1
  81.0698 3284.5 1
  83.0855 34132.5 12
  87.0441 3008.8 1
  93.0699 3406.9 1
  103.0542 6431.3 2
  107.0855 8922.5 3
  111.0439 2863.8 1
  111.0804 27227 9
  115.0542 11987.8 4
  127.054 28354.8 10
  128.0619 6173.5 2
  129.0699 535264.6 193
  135.0805 7412.2 2
  139.0754 14471.9 5
  143.0854 3532.8 1
  144.0571 3292.6 1
  145.0649 33104.2 11
  155.0605 69935.1 25
  157.0648 2761117 999
  175.0753 20776.3 7
  185.0598 18866 6
  203.0706 28394.2 10
//