ACCESSION: MSBNK-Eawag-EQ371607
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-056r-2900000000-c68a8572916b79c4dbe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.0229 C4H3+ 1 51.0229 -1.3
  53.0386 C4H5+ 1 53.0386 0.82
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.42
  59.0491 C3H7O+ 1 59.0491 0.15
  63.0228 C5H3+ 1 63.0229 -2.64
  65.0386 C5H5+ 1 65.0386 0.36
  67.0542 C5H7+ 1 67.0542 -0.4
  68.9971 C3HO2+ 1 68.9971 -0.81
  69.0699 C5H9+ 1 69.0699 -0.39
  73.0648 C4H9O+ 1 73.0648 0.39
  74.015 C6H2+ 1 74.0151 -1.91
  75.0229 C6H3+ 1 75.0229 -0.49
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0464 C6H6+ 1 78.0464 -0.28
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 0.23
  81.0699 C6H9+ 1 81.0699 0.29
  83.0491 C5H7O+ 1 83.0491 -0.98
  87.023 C7H3+ 1 87.0229 0.5
  89.0386 C7H5+ 1 89.0386 0.04
  91.0543 C7H7+ 1 91.0542 0.59
  93.0699 C7H9+ 1 93.0699 0.04
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0492 C6H7O+ 1 95.0491 0.41
  97.0077 C8H+ 1 97.0073 3.95
  99.023 C8H3+ 1 99.0229 0.64
  101.0386 C8H5+ 1 101.0386 0.23
  102.0464 C8H6+ 1 102.0464 0.08
  103.0543 C8H7+ 1 103.0542 0.32
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0418 C7H6O+ 1 106.0413 4.18
  109.0648 C7H9O+ 1 109.0648 -0.1
  113.0383 C9H5+ 1 113.0386 -2.45
  115.0543 C9H7+ 1 115.0542 0.55
  116.0576 C4H8N2O2+ 1 116.058 -4.13
  116.062 C9H8+ 1 116.0621 -0.53
  117.0699 C9H9+ 1 117.0699 0.28
  119.0492 C8H7O+ 1 119.0491 0.66
  121.0647 C8H9O+ 1 121.0648 -0.67
  125.0385 C10H5+ 1 125.0386 -0.29
  126.0465 C10H6+ 1 126.0464 0.78
  127.0543 C10H7+ 1 127.0542 0.42
  128.0621 C10H8+ 1 128.0621 0.14
  129.0447 C8H5N2+ 1 129.0447 -0.19
  129.0698 C10H9+ 1 129.0699 -0.36
  131.0492 C9H7O+ 1 131.0491 0.37
  132.057 C9H8O+ 1 132.057 0.41
  141.0701 C11H9+ 1 141.0699 1.87
  142.0776 C11H10+ 1 142.0777 -0.5
  143.0493 C10H7O+ 1 143.0491 0.9
  144.057 C10H8O+ 1 144.057 0.51
  145.0649 C10H9O+ 1 145.0648 0.54
  153.045 C10H5N2+ 1 153.0447 1.54
  155.0604 C10H7N2+ 1 155.0604 0.23
  156.0574 C11H8O+ 1 156.057 2.97
  159.0804 C11H11O+ 1 159.0804 -0.07
  161.0599 C10H9O2+ 1 161.0597 1.27
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 11623.1 20
  51.0229 9721 17
  53.0386 65229.4 114
  55.0179 8452.6 14
  55.0543 43694.7 76
  59.0491 3157.8 5
  63.0228 2881.7 5
  65.0386 7202.7 12
  67.0542 5763.2 10
  68.9971 764.9 1
  69.0699 5307.6 9
  73.0648 850.8 1
  74.015 2044.4 3
  75.0229 30087.7 52
  77.0385 58478.9 102
  78.0464 8475.8 14
  79.0542 7083.9 12
  81.0335 9321.7 16
  81.0699 1653.8 2
  83.0491 681.2 1
  87.023 1671.1 2
  89.0386 7936.5 13
  91.0543 33794.2 59
  93.0699 877.6 1
  94.0413 4316.9 7
  95.0492 289142.5 506
  97.0077 2314.6 4
  99.023 1011.8 1
  101.0386 19572.5 34
  102.0464 13399.2 23
  103.0543 60289.1 105
  105.0448 185560.5 325
  106.0418 1740.2 3
  109.0648 661.7 1
  113.0383 611.2 1
  115.0543 183508.4 321
  116.0576 3903.7 6
  116.062 24991 43
  117.0699 18062.3 31
  119.0492 29565.6 51
  121.0647 1707.9 2
  125.0385 4538 7
  126.0465 236884.4 414
  127.0543 497273.3 871
  128.0621 483218 846
  129.0447 77339 135
  129.0698 21720.7 38
  131.0492 7914.7 13
  132.057 603.3 1
  141.0701 5464.7 9
  142.0776 576.4 1
  143.0493 948.3 1
  144.057 17386.7 30
  145.0649 269260.1 471
  153.045 1340.7 2
  155.0604 570323.7 999
  156.0574 4230 7
  159.0804 2646.1 4
  161.0599 1005.2 1
//