ACCESSION: MSBNK-Eawag-EQ371608
RECORD_TITLE: 2-Naphthoxyacetic acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-004i-6900000000-30c42234e0c6eb9227d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.66
  52.0307 C4H4+ 1 52.0308 -0.41
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.18
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0543 C4H7+ 1 55.0542 0.42
  59.0491 C3H7O+ 1 59.0491 -0.19
  62.0151 C5H2+ 1 62.0151 -0.67
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0022 C4HO+ 1 65.0022 -0.17
  65.0386 C5H5+ 1 65.0386 0.21
  66.0465 C5H6+ 1 66.0464 1.34
  67.0542 C5H7+ 1 67.0542 0.2
  68.9971 C3HO2+ 1 68.9971 -0.37
  74.015 C6H2+ 1 74.0151 -0.97
  75.0229 C6H3+ 1 75.0229 -0.35
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0464 C6H6+ 1 78.0464 -0.15
  79.0179 C5H3O+ 1 79.0178 0.37
  79.0542 C6H7+ 1 79.0542 -0.72
  81.0335 C5H5O+ 1 81.0335 0.23
  86.0151 C7H2+ 1 86.0151 -0.37
  87.0229 C7H3+ 1 87.0229 0.15
  87.0442 C4H7O2+ 1 87.0441 1.43
  89.0386 C7H5+ 1 89.0386 -0.07
  91.0543 C7H7+ 1 91.0542 0.48
  94.0414 C6H6O+ 1 94.0413 0.68
  95.0492 C6H7O+ 1 95.0491 0.2
  97.0076 C8H+ 1 97.0073 2.92
  98.0151 C8H2+ 1 98.0151 -0.12
  99.0229 C8H3+ 1 99.0229 0.24
  100.0307 C8H4+ 1 100.0308 -0.42
  101.0386 C8H5+ 1 101.0386 0.43
  102.0464 C8H6+ 1 102.0464 0.18
  103.0542 C8H7+ 1 103.0542 0.23
  105.0448 C6H5N2+ 1 105.0447 0.43
  106.0417 C7H6O+ 1 106.0413 3.34
  109.0648 C7H9O+ 1 109.0648 0.08
  111.0233 C9H3+ 1 111.0229 3.72
  115.0543 C9H7+ 1 115.0542 0.46
  116.0576 C4H8N2O2+ 1 116.058 -3.26
  116.062 C9H8+ 1 116.0621 -0.19
  117.0699 C9H9+ 1 117.0699 0.37
  119.0492 C8H7O+ 1 119.0491 0.66
  125.0387 C10H5+ 1 125.0386 0.75
  126.0465 C10H6+ 1 126.0464 0.54
  127.0543 C10H7+ 1 127.0542 0.34
  128.0621 C10H8+ 1 128.0621 0.22
  129.0447 C8H5N2+ 1 129.0447 -0.04
  131.0493 C9H7O+ 1 131.0491 0.83
  132.0569 C9H8O+ 1 132.057 -0.8
  141.0701 C11H9+ 1 141.0699 1.23
  143.0492 C10H7O+ 1 143.0491 0.48
  144.0573 C10H8O+ 1 144.057 1.97
  145.0649 C10H9O+ 1 145.0648 0.4
  155.0604 C10H7N2+ 1 155.0604 0.23
  156.0573 C11H8O+ 1 156.057 2.27
  161.06 C10H9O2+ 1 161.0597 2.07
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0151 36145.5 104
  51.023 43265.8 124
  52.0307 820.9 2
  53.0386 83004 239
  53.9975 454.3 1
  55.0179 7563.9 21
  55.0543 15839.3 45
  59.0491 1403.5 4
  62.0151 1717.8 4
  63.0229 9006.2 25
  65.0022 2260.1 6
  65.0386 25420.2 73
  66.0465 500.3 1
  67.0542 6219.5 17
  68.9971 1512.2 4
  74.015 10274.4 29
  75.0229 131574.2 379
  76.0307 6005.7 17
  77.0385 116571.1 336
  78.0464 27541.2 79
  79.0179 623 1
  79.0542 4070.3 11
  81.0335 12010.5 34
  86.0151 1832.6 5
  87.0229 6522 18
  87.0442 389.2 1
  89.0386 28036.9 80
  91.0543 35461.6 102
  94.0414 5198 14
  95.0492 346439.4 999
  97.0076 3845.5 11
  98.0151 2618.1 7
  99.0229 7436.3 21
  100.0307 2237.7 6
  101.0386 31110.2 89
  102.0464 52697 151
  103.0542 15962.7 46
  105.0448 210815.7 607
  106.0417 1428.8 4
  109.0648 806.7 2
  111.0233 915.8 2
  115.0543 208636.7 601
  116.0576 2329.9 6
  116.062 7375.8 21
  117.0699 4186.2 12
  119.0492 24480.2 70
  125.0387 5349.5 15
  126.0465 224737.6 648
  127.0543 148400.8 427
  128.0621 222775.6 642
  129.0447 78338.9 225
  131.0493 2069.5 5
  132.0569 535.6 1
  141.0701 2790.6 8
  143.0492 1488.9 4
  144.0573 2740.4 7
  145.0649 58264 168
  155.0604 121584.2 350
  156.0573 649.2 1
  161.06 543.9 1
//