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MassBank Record: MSBNK-Eawag-EQ371604

2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ371604
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a6r-0900000000-4b7de02a93662ea2ae5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.42
  57.0699 C4H9+ 1 57.0699 0.23
  59.0492 C3H7O+ 1 59.0491 0.66
  67.0542 C5H7+ 1 67.0542 0.2
  69.0335 C4H5O+ 1 69.0335 -0.16
  69.0699 C5H9+ 1 69.0699 0.05
  73.0648 C4H9O+ 1 73.0648 -0.43
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 0.04
  83.0491 C5H7O+ 1 83.0491 -0.74
  83.0855 C6H11+ 1 83.0855 -0.32
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 0.25
  95.0492 C6H7O+ 1 95.0491 0.41
  95.0855 C7H11+ 1 95.0855 0.03
  97.0648 C6H9O+ 1 97.0648 -0.22
  101.0599 C5H9O2+ 1 101.0597 1.52
  103.0542 C8H7+ 1 103.0542 0.03
  105.0699 C8H9+ 1 105.0699 0.32
  107.0856 C8H11+ 1 107.0855 0.5
  111.0804 C7H11O+ 1 111.0804 -0.01
  115.0542 C9H7+ 1 115.0542 0.2
  116.0576 C4H8N2O2+ 1 116.058 -3.7
  117.0699 C9H9+ 1 117.0699 0.11
  119.0856 C9H11+ 1 119.0855 0.95
  121.0648 C8H9O+ 1 121.0648 0.15
  127.0542 C10H7+ 1 127.0542 0.03
  128.0621 C10H8+ 1 128.0621 0.38
  129.0699 C10H9+ 1 129.0699 -0.21
  131.0492 C9H7O+ 1 131.0491 0.75
  131.0856 C10H11+ 1 131.0855 0.25
  133.0647 C9H9O+ 1 133.0648 -0.91
  142.0777 C11H10+ 1 142.0777 0.06
  143.0853 C11H11+ 1 143.0855 -1.38
  144.057 C10H8O+ 1 144.057 0.51
  145.0649 C10H9O+ 1 145.0648 0.4
  146.0728 C10H10O+ 1 146.0726 0.98
  155.0604 C10H7N2+ 1 155.0604 0.03
  156.0574 C11H8O+ 1 156.057 2.46
  157.0648 C11H9O+ 1 157.0648 0.25
  159.0804 C11H11O+ 1 159.0804 -0.07
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.0229 2824 2
  53.0386 1832.5 1
  55.0179 6959.6 5
  55.0543 56813.2 47
  57.0699 2414.3 2
  59.0492 3570.9 2
  67.0542 6731.9 5
  69.0335 2058.4 1
  69.0699 21136.7 17
  73.0648 2739 2
  77.0385 2790.4 2
  79.0542 7917 6
  81.0699 6555.5 5
  83.0491 3366.3 2
  83.0855 57271.3 48
  91.0543 7874.7 6
  93.0699 6218.7 5
  95.0492 3875.7 3
  95.0855 2582.6 2
  97.0648 2335 1
  101.0599 1550.7 1
  103.0542 97483.1 81
  105.0699 9667.2 8
  107.0856 5382.2 4
  111.0804 6455.7 5
  115.0542 43519 36
  116.0576 2873.5 2
  117.0699 18180 15
  119.0856 4563.6 3
  121.0648 4089.2 3
  127.0542 96385.9 80
  128.0621 226163.2 189
  129.0699 1191418 999
  131.0492 5694.1 4
  131.0856 2294 1
  133.0647 1780.2 1
  142.0777 3570.2 2
  143.0853 2249.5 1
  144.057 33361.8 27
  145.0649 475461.1 398
  146.0728 4472.4 3
  155.0604 1074709.2 901
  156.0574 11819.5 9
  157.0648 395502.9 331
  159.0804 2736.1 2
//

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