ACCESSION: MSBNK-Eawag-EQ309706
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3097

CH$NAME: Naptalam
CH$NAME: 2-(1-naphthylcarbamoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₃NO₃
CH$EXACT_MASS: 291.08954
CH$SMILES: O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23
CH$IUPAC: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
CH$LINK: CAS 132-66-1
CH$LINK: PUBCHEM CID:8594
CH$LINK: INCHIKEY JXTHEWSKYLZVJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8275
CH$LINK: COMPTOX DTXSID6032437

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-006w-1910000000-224708fdec76c1b2063d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -4.24
  65.0385 C5H5+ 1 65.0386 -0.56
  75.0228 C6H3+ 1 75.0229 -1.95
  77.0384 C6H5+ 1 77.0386 -1.9
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0334 C6H5O+ 1 93.0335 -0.77
  95.0491 C6H7O+ 1 95.0491 -0.54
  98.0362 C5H6O2+ 1 98.0362 -0.31
  103.0542 C8H7+ 1 103.0542 -0.45
  105.0334 C7H5O+ 1 105.0335 -0.77
  105.0447 C6H5N2+ 1 105.0447 -0.61
  111.044 C6H7O2+ 1 111.0441 -0.59
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0495 C8H6N+ 1 116.0495 0.21
  117.0697 C9H9+ 1 117.0699 -1.08
  120.0443 C7H6NO+ 1 120.0444 -0.92
  121.0283 C7H5O2+ 1 121.0284 -0.54
  121.0395 C6H5N2O+ 1 121.0396 -1.4
  126.0463 C10H6+ 1 126.0464 -0.57
  127.0541 C10H7+ 1 127.0542 -0.84
  128.0619 C10H8+ 1 128.0621 -1.03
  130.0287 C8H4NO+ 1 130.0287 -0.08
  130.04 C7H4N3+ 1 130.04 -0.18
  140.0495 C10H6N+ 1 140.0495 0.46
  143.0729 C10H9N+ 1 143.073 0
  144.0807 C10H10N+ 1 144.0808 -0.18
  145.0647 C10H9O+ 1 145.0648 -0.49
  149.0232 C8H5O3+ 1 149.0233 -0.47
  155.0602 C10H7N2+ 1 155.0604 -0.8
  156.0572 C11H8O+ 1 156.057 1.37
  167.0343 C8H7O4+ 1 167.0339 2.72
  191.0857 C15H11+ 1 191.0855 0.91
  200.0618 C16H8+ 1 200.0621 -1.41
  201.0697 C16H9+ 1 201.0699 -0.73
  202.0774 C16H10+ 1 202.0777 -1.69
  205.0647 C15H9O+ 1 205.0648 -0.4
  217.0888 C16H11N+ 1 217.0886 0.83
  218.0966 C16H12N+ 1 218.0964 0.94
  219.0804 C16H11O+ 1 219.0804 -0.37
  220.0757 C15H10NO+ 1 220.0757 0.04
  227.0728 C17H9N+ 1 227.073 -0.62
  228.0807 C17H10N+ 1 228.0808 -0.38
  229.076 C16H9N2+ 1 229.076 -0.11
  244.0756 C17H10NO+ 1 244.0757 -0.41
  245.0837 C17H11NO+ 1 245.0835 0.67
  246.091 C17H12NO+ 1 246.0913 -1.18
  256.0756 C18H10NO+ 1 256.0757 -0.55
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0227 124930.7 2
  65.0385 49561544.4 897
  75.0228 207243.8 3
  77.0384 554906.8 10
  91.0541 710874.6 12
  93.0334 11602343.2 210
  95.0491 4046161.2 73
  98.0362 591894.4 10
  103.0542 4150274.7 75
  105.0334 707702.2 12
  105.0447 827927.4 14
  111.044 15321275.8 277
  115.0541 2716886.9 49
  116.0495 147879.4 2
  117.0697 11974498.4 216
  120.0443 1562107.2 28
  121.0283 42815818.2 775
  121.0395 15478121.5 280
  126.0463 2621324 47
  127.0541 16182320.8 293
  128.0619 1602175.1 29
  130.0287 3589593.4 65
  130.04 1967039 35
  140.0495 149418 2
  143.0729 19330724.1 350
  144.0807 37882030.2 686
  145.0647 55157767.8 999
  149.0232 48669573.1 881
  155.0602 32523143.9 589
  156.0572 156362 2
  167.0343 189880.5 3
  191.0857 398843.3 7
  200.0618 1550241.7 28
  201.0697 3074089.5 55
  202.0774 805325 14
  205.0647 838619.5 15
  217.0888 1377627.6 24
  218.0966 90618.6 1
  219.0804 6381052.8 115
  220.0757 723930.5 13
  227.0728 18434383.6 333
  228.0807 5842294.6 105
  229.076 1556796.1 28
  244.0756 671205.3 12
  245.0837 572975.5 10
  246.091 582382.3 10
  256.0756 11156462 202
//