ACCESSION: MSBNK-Eawag-EQ371605
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-056r-0900000000-5edc07e9bfe1cc861e47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.42
  57.0335 C3H5O+ 1 57.0335 -0.55
  57.0699 C4H9+ 1 57.0699 1.28
  59.0492 C3H7O+ 1 59.0491 1.33
  67.0542 C5H7+ 1 67.0542 0.2
  69.0699 C5H9+ 1 69.0699 0.05
  73.0648 C4H9O+ 1 73.0648 0.67
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 -0.21
  83.0491 C5H7O+ 1 83.0491 -0.74
  83.0855 C6H11+ 1 83.0855 0.04
  91.0542 C7H7+ 1 91.0542 -0.4
  93.0699 C7H9+ 1 93.0699 0.04
  95.0492 C6H7O+ 1 95.0491 0.2
  95.0856 C7H11+ 1 95.0855 0.45
  97.0649 C6H9O+ 1 97.0648 1.33
  102.0461 C8H6+ 1 102.0464 -3.15
  103.0543 C8H7+ 1 103.0542 0.32
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.0699 C8H9+ 1 105.0699 0.41
  107.0855 C8H11+ 1 107.0855 -0.06
  111.0805 C7H11O+ 1 111.0804 0.53
  115.0543 C9H7+ 1 115.0542 0.46
  116.0576 C4H8N2O2+ 1 116.058 -3.61
  116.0621 C9H8+ 1 116.0621 0.16
  117.0699 C9H9+ 1 117.0699 0.28
  119.0856 C9H11+ 1 119.0855 0.7
  121.0648 C8H9O+ 1 121.0648 0.4
  126.0464 C10H6+ 1 126.0464 -0.25
  127.0543 C10H7+ 1 127.0542 0.42
  128.0621 C10H8+ 1 128.0621 0.46
  129.0699 C10H9+ 1 129.0699 -0.05
  131.0492 C9H7O+ 1 131.0491 0.37
  131.0855 C10H11+ 1 131.0855 -0.36
  142.0779 C11H10+ 1 142.0777 1.47
  143.0858 C11H11+ 1 143.0855 1.7
  144.0571 C10H8O+ 1 144.057 0.72
  145.0649 C10H9O+ 1 145.0648 0.54
  146.0727 C10H10O+ 1 146.0726 0.64
  155.0604 C10H7N2+ 1 155.0604 0.16
  156.0574 C11H8O+ 1 156.057 2.84
  157.0648 C11H9O+ 1 157.0648 0.31
  159.0806 C11H11O+ 1 159.0804 1.19
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0229 3366.6 2
  53.0386 3040.7 2
  55.0179 7693.9 6
  55.0543 67988.1 54
  57.0335 1662.6 1
  57.0699 1689.1 1
  59.0492 2936.3 2
  67.0542 5015.6 3
  69.0699 21162.8 16
  73.0648 1983.3 1
  77.0385 2425.8 1
  79.0542 10554.5 8
  81.0699 6291 5
  83.0491 3782.8 3
  83.0855 25442.5 20
  91.0542 10197 8
  93.0699 6297.4 5
  95.0492 9305.2 7
  95.0856 2195.9 1
  97.0649 1485.6 1
  102.0461 1539.9 1
  103.0543 118684.9 94
  105.0447 3327.9 2
  105.0699 11683.7 9
  107.0855 1729 1
  111.0805 2520.7 2
  115.0543 46494.2 37
  116.0576 2085 1
  116.0621 8139.8 6
  117.0699 27027.2 21
  119.0856 4202.7 3
  121.0648 4340.3 3
  126.0464 6970.3 5
  127.0543 247962.2 197
  128.0621 430229.3 342
  129.0699 619492.8 493
  131.0492 10947.7 8
  131.0855 2337.2 1
  142.0779 3199.4 2
  143.0858 2162.3 1
  144.0571 43197.7 34
  145.0649 598146.2 476
  146.0727 5668.4 4
  155.0604 1254919.1 999
  156.0574 10538.2 8
  157.0648 67113.6 53
  159.0806 3875 3
//