ACCESSION: MSBNK-Eawag-EQ309705
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0005-0910000000-160a52641890be7f84cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  77.0384 C6H5+ 1 77.0386 -2.42
  91.0541 C7H7+ 1 91.0542 -1.5
  93.0334 C6H5O+ 1 93.0335 -0.77
  95.0491 C6H7O+ 1 95.0491 -0.85
  98.0361 C5H6O2+ 1 98.0362 -1.13
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0335 C7H5O+ 1 105.0335 0.18
  105.0448 C6H5N2+ 1 105.0447 0.62
  111.044 C6H7O2+ 1 111.0441 -0.5
  115.0541 C9H7+ 1 115.0542 -1.27
  116.0493 C8H6N+ 1 116.0495 -1.34
  117.0698 C9H9+ 1 117.0699 -1
  120.0443 C7H6NO+ 1 120.0444 -0.59
  121.0283 C7H5O2+ 1 121.0284 -0.54
  121.0395 C6H5N2O+ 1 121.0396 -1.56
  126.0463 C10H6+ 1 126.0464 -0.89
  127.0542 C10H7+ 1 127.0542 -0.6
  128.0619 C10H8+ 1 128.0621 -1.18
  130.0287 C8H4NO+ 1 130.0287 0
  130.0399 C7H4N3+ 1 130.04 -0.57
  140.0493 C10H6N+ 1 140.0495 -0.97
  143.073 C10H9N+ 1 143.073 0.27
  144.0807 C10H10N+ 1 144.0808 -0.39
  145.0647 C10H9O+ 1 145.0648 -0.49
  149.0233 C8H5O3+ 1 149.0233 -0.2
  155.0602 C10H7N2+ 1 155.0604 -0.8
  156.0573 C11H8O+ 1 156.057 1.82
  167.0338 C8H7O4+ 1 167.0339 -0.51
  191.0854 C15H11+ 1 191.0855 -0.66
  200.0615 C16H8+ 1 200.0621 -2.96
  201.0698 C16H9+ 1 201.0699 -0.43
  202.0772 C16H10+ 1 202.0777 -2.24
  205.0649 C15H9O+ 1 205.0648 0.58
  217.0885 C16H11N+ 1 217.0886 -0.33
  218.0961 C16H12N+ 1 218.0964 -1.26
  219.0804 C16H11O+ 1 219.0804 -0.19
  227.0728 C17H9N+ 1 227.073 -0.58
  228.0807 C17H10N+ 1 228.0808 -0.42
  229.0761 C16H9N2+ 1 229.076 0.24
  244.0757 C17H10NO+ 1 244.0757 0.04
  245.0832 C17H11NO+ 1 245.0835 -1.21
  246.0912 C17H12NO+ 1 246.0913 -0.53
  256.0756 C18H10NO+ 1 256.0757 -0.51
  274.0865 C18H12NO2+ 1 274.0863 1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0385 22023049.6 190
  77.0384 175073.3 1
  91.0541 206213 1
  93.0334 9211704.5 79
  95.0491 1228651 10
  98.0361 544956.6 4
  103.0542 2926788.2 25
  105.0335 1556794.7 13
  105.0448 432314.7 3
  111.044 9221847.8 79
  115.0541 1288960.7 11
  116.0493 133240.7 1
  117.0698 10670695.5 92
  120.0443 386659.5 3
  121.0283 51306747.6 444
  121.0395 12109988.4 104
  126.0463 353980.8 3
  127.0542 7191589.8 62
  128.0619 1251259.7 10
  130.0287 4959889.8 42
  130.0399 824574.4 7
  140.0493 349618.9 3
  143.073 14455874.9 125
  144.0807 88101376.9 763
  145.0647 39935543 346
  149.0233 115276422.8 999
  155.0602 24344789.9 210
  156.0573 152868.7 1
  167.0338 950972.2 8
  191.0854 331016 2
  200.0615 151938.1 1
  201.0698 1642914 14
  202.0772 635877.9 5
  205.0649 497515.1 4
  217.0885 993530.7 8
  218.0961 210232.8 1
  219.0804 4011598.2 34
  227.0728 8626953.6 74
  228.0807 7066139.1 61
  229.0761 1267961.9 10
  244.0757 415305.9 3
  245.0832 203646.8 1
  246.0912 1491347.1 12
  256.0756 39528481.1 342
  274.0865 683395.8 5
//