ACCESSION: MSBNK-Eawag-EQ371609
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-004i-9500000000-9e6ecc182a8f0eb11737
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 0.85
  52.0308 C4H4+ 1 52.0308 1.12
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.37
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.93
  59.0491 C3H7O+ 1 59.0491 -0.19
  61.0073 C5H+ 1 61.0073 -0.11
  62.0151 C5H2+ 1 62.0151 -0.02
  63.023 C5H3+ 1 63.0229 0.37
  65.0022 C4HO+ 1 65.0022 -0.17
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.43
  67.0542 C5H7+ 1 67.0542 0.05
  68.9971 C3HO2+ 1 68.9971 -0.81
  71.0494 C4H7O+ 1 71.0491 3.08
  74.0151 C6H2+ 1 74.0151 -0.16
  75.0229 C6H3+ 1 75.0229 -0.22
  76.0307 C6H4+ 1 76.0308 -0.41
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0464 C6H6+ 1 78.0464 0.11
  79.0179 C5H3O+ 1 79.0178 0.49
  79.0543 C6H7+ 1 79.0542 0.55
  81.0335 C5H5O+ 1 81.0335 0.11
  86.0151 C7H2+ 1 86.0151 0.33
  87.023 C7H3+ 1 87.0229 0.38
  88.0308 C7H4+ 1 88.0308 0.78
  89.0386 C7H5+ 1 89.0386 0.26
  91.0543 C7H7+ 1 91.0542 0.59
  94.0413 C6H6O+ 1 94.0413 0.36
  95.0492 C6H7O+ 1 95.0491 0.51
  97.0077 C8H+ 1 97.0073 4.06
  98.0152 C8H2+ 1 98.0151 0.49
  99.023 C8H3+ 1 99.0229 0.44
  100.0308 C8H4+ 1 100.0308 0.78
  101.0386 C8H5+ 1 101.0386 0.43
  102.0464 C8H6+ 1 102.0464 0.38
  103.0543 C8H7+ 1 103.0542 0.32
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0417 C7H6O+ 1 106.0413 3.81
  109.0649 C7H9O+ 1 109.0648 0.72
  111.0232 C9H3+ 1 111.0229 2.01
  113.0386 C9H5+ 1 113.0386 -0.15
  115.0543 C9H7+ 1 115.0542 0.64
  116.0582 C4H8N2O2+ 1 116.058 1.22
  116.0621 C9H8+ 1 116.0621 0.5
  117.07 C9H9+ 1 117.0699 0.8
  119.0493 C8H7O+ 1 119.0491 0.91
  125.0388 C10H5+ 1 125.0386 1.55
  126.0465 C10H6+ 1 126.0464 0.7
  127.0543 C10H7+ 1 127.0542 0.34
  128.0621 C10H8+ 1 128.0621 0.46
  129.0447 C8H5N2+ 1 129.0447 0.2
  141.0699 C11H9+ 1 141.0699 0.31
  145.0648 C10H9O+ 1 145.0648 0.34
  153.0447 C10H5N2+ 1 153.0447 -0.36
  155.0604 C10H7N2+ 1 155.0604 0.42
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0152 80870.6 368
  51.023 97229.4 442
  52.0308 3467.3 15
  53.0022 8356.7 38
  53.0386 53426 243
  53.9975 576.9 2
  55.0179 6403.1 29
  55.0543 5433.3 24
  57.0699 343.8 1
  59.0491 843.5 3
  61.0073 1987.5 9
  62.0151 6129.8 27
  63.023 36355.2 165
  65.0022 4037.6 18
  65.0386 45451.9 206
  66.0464 855.2 3
  67.0542 4889.5 22
  68.9971 785.4 3
  71.0494 433.4 1
  74.0151 47290.9 215
  75.0229 219532.1 999
  76.0307 19529.7 88
  77.0385 111452.1 507
  78.0464 37509.4 170
  79.0179 2068.6 9
  79.0543 2194.9 9
  81.0335 10853.7 49
  86.0151 10347.6 47
  87.023 16002.3 72
  88.0308 712.9 3
  89.0386 62871.4 286
  91.0543 22826.7 103
  94.0413 3088 14
  95.0492 209389.8 952
  97.0077 4677.9 21
  98.0152 11410.1 51
  99.023 9544.3 43
  100.0308 6650.5 30
  101.0386 17770 80
  102.0464 66771.8 303
  103.0543 4444.8 20
  105.0448 133963.5 609
  106.0417 625.5 2
  109.0649 516.7 2
  111.0232 1951.3 8
  113.0386 1807.9 8
  115.0543 176046.8 801
  116.0582 588.8 2
  116.0621 2430.5 11
  117.07 499.7 2
  119.0493 12379.7 56
  125.0388 2797.9 12
  126.0465 144092.7 655
  127.0543 35281.5 160
  128.0621 74173.4 337
  129.0447 32359.3 147
  141.0699 658.9 2
  145.0648 14005.6 63
  153.0447 703.8 3
  155.0604 26525.2 120
//