ACCESSION: MSBNK-Eawag-EQ371606
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-056r-0900000000-2234d1a9080af9c9634a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0386 C4H5+ 1 53.0386 0.44
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.42
  59.0491 C3H7O+ 1 59.0491 -0.02
  65.0385 C5H5+ 1 65.0386 -0.72
  67.0542 C5H7+ 1 67.0542 -0.55
  69.0699 C5H9+ 1 69.0699 -0.1
  75.0228 C6H3+ 1 75.0229 -1.69
  77.0383 C6H5+ 1 77.0386 -3.2
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0699 C6H9+ 1 81.0699 0.29
  83.0491 C5H7O+ 1 83.0491 -0.5
  83.0855 C6H11+ 1 83.0855 0.04
  91.0542 C7H7+ 1 91.0542 0.26
  93.0698 C7H9+ 1 93.0699 -0.61
  95.0492 C6H7O+ 1 95.0491 0.2
  101.0385 C8H5+ 1 101.0386 -0.66
  102.0463 C8H6+ 1 102.0464 -0.8
  103.0542 C8H7+ 1 103.0542 0.13
  105.0335 C7H5O+ 1 105.0335 0.37
  105.0448 C6H5N2+ 1 105.0447 0.34
  105.07 C8H9+ 1 105.0699 0.79
  115.0543 C9H7+ 1 115.0542 0.46
  116.0577 C4H8N2O2+ 1 116.058 -3.09
  116.062 C9H8+ 1 116.0621 -0.27
  117.0699 C9H9+ 1 117.0699 0.11
  119.0491 C8H7O+ 1 119.0491 -0.43
  119.0856 C9H11+ 1 119.0855 0.78
  121.065 C8H9O+ 1 121.0648 1.72
  125.0385 C10H5+ 1 125.0386 -0.85
  126.0465 C10H6+ 1 126.0464 0.62
  127.0543 C10H7+ 1 127.0542 0.34
  128.0621 C10H8+ 1 128.0621 0.14
  129.0699 C10H9+ 1 129.0699 -0.05
  131.0492 C9H7O+ 1 131.0491 0.3
  141.07 C11H9+ 1 141.0699 0.66
  142.0777 C11H10+ 1 142.0777 -0.15
  143.049 C10H7O+ 1 143.0491 -1.06
  144.057 C10H8O+ 1 144.057 0.51
  145.0649 C10H9O+ 1 145.0648 0.4
  146.0726 C10H10O+ 1 146.0726 0.02
  155.0604 C10H7N2+ 1 155.0604 0.03
  156.0574 C11H8O+ 1 156.057 2.84
  157.0649 C11H9O+ 1 157.0648 0.82
  159.0808 C11H11O+ 1 159.0804 2.25
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0229 2930.3 2
  53.0386 10827.2 9
  55.0179 6341.5 5
  55.0543 71070.2 60
  59.0491 4160.9 3
  65.0385 1547.2 1
  67.0542 4972.1 4
  69.0699 17776.9 15
  75.0228 2745.3 2
  77.0383 6710.2 5
  79.0542 8582.5 7
  81.0699 3894.8 3
  83.0491 3423 2
  83.0855 6873 5
  91.0542 16642 14
  93.0698 3624.3 3
  95.0492 37434.2 31
  101.0385 1867 1
  102.0463 1738.1 1
  103.0542 107406.6 91
  105.0335 2003.7 1
  105.0448 21455.8 18
  105.07 9976.2 8
  115.0543 69898.6 59
  116.0577 2568.3 2
  116.062 19900.1 16
  117.0699 28621.9 24
  119.0491 3970.2 3
  119.0856 2441.8 2
  121.065 3757.3 3
  125.0385 1411.8 1
  126.0465 44338.9 37
  127.0543 446753.5 381
  128.0621 531892.3 453
  129.0699 228494.5 194
  131.0492 10379.5 8
  141.07 4032 3
  142.0777 2740.3 2
  143.049 1561.3 1
  144.057 40869.4 34
  145.0649 532557.6 454
  146.0726 2078.1 1
  155.0604 1170953.4 999
  156.0574 9388 8
  157.0649 8708.4 7
  159.0808 3671.7 3
//