ACCESSION: MSBNK-Eawag-EQ371601
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-2514bcb97b9314444579
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.3
  83.0855 C6H11+ 1 83.0855 -0.56
  87.0442 C4H7O2+ 1 87.0441 1.2
  101.0598 C5H9O2+ 1 101.0597 0.53
  107.0855 C8H11+ 1 107.0855 -0.44
  111.0805 C7H11O+ 1 111.0804 0.17
  115.0543 C9H7+ 1 115.0542 0.55
  127.0539 C10H7+ 1 127.0542 -2.41
  128.0615 C10H8+ 1 128.0621 -4.39
  129.0699 C10H9+ 1 129.0699 0.18
  135.0805 C9H11O+ 1 135.0804 0.43
  139.0754 C8H11O2+ 1 139.0754 0.32
  143.0707 C7H11O3+ 1 143.0703 2.86
  144.0568 C10H8O+ 1 144.057 -1.08
  145.0649 C10H9O+ 1 145.0648 0.75
  155.0605 C10H7N2+ 1 155.0604 0.55
  157.0648 C11H9O+ 1 157.0648 0.12
  175.0754 C11H11O2+ 1 175.0754 0.02
  185.0598 C12H9O2+ 1 185.0597 0.35
  203.0704 C12H11O3+ 1 203.0703 0.88
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0542 2916.1 1
  83.0855 15461.2 5
  87.0442 3528.3 1
  101.0598 3406.4 1
  107.0855 8192.7 2
  111.0805 17674 6
  115.0543 6378.2 2
  127.0539 23278.3 8
  128.0615 4859.9 1
  129.0699 244768.6 86
  135.0805 7206.5 2
  139.0754 14279.9 5
  143.0707 3261.5 1
  144.0568 3045.3 1
  145.0649 11976 4
  155.0605 19311.6 6
  157.0648 2824647.2 999
  175.0754 27229.4 9
  185.0598 40597.7 14
  203.0704 102912.6 36
//