MSBNK-CASMI_2016-SM854403.txt

ACCESSION: MSBNK-CASMI_2016-SM854403
RECORD_TITLE: Naproxen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8544
CH$NAME: Naproxen
CH$NAME: 2-(6-methoxynaphthalen-2-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14O3
CH$EXACT_MASS: 230.09429
CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
CH$LINK: CAS 26159-31-9
CH$LINK: PUBCHEM CID:1302
CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1262
CH$LINK: COMPTOX DTXSID70860274
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.942 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.169
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016
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 2.3.1
PK$SPLASH: splash10-000i-0900000000-464540b8d49ad8d21313
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.71
  115.054 C9H7+ 1 115.0542 -2.12
  128.0619 C10H8+ 1 128.0621 -1.14
  129.0698 C10H9+ 1 129.0699 -0.31
  141.0698 C11H9+ 1 141.0699 -0.59
  142.0776 C11H10+ 1 142.0777 -0.96
  143.0492 C10H7O+ 1 143.0491 0.11
  152.0617 C12H8+ 1 152.0621 -2
  153.0698 C12H9+ 1 153.0699 -0.47
  154.0776 C12H10+ 1 154.0777 -0.64
  155.0854 C12H11+ 1 155.0855 -0.61
  156.0569 C11H8O+ 1 156.057 -0.43
  157.0648 C11H9O+ 1 157.0648 -0.21
  158.0726 C11H10O+ 1 158.0726 -0.28
  169.0646 C12H9O+ 1 169.0648 -1.03
  170.0725 C12H10O+ 1 170.0726 -0.47
  171.0803 C12H11O+ 1 171.0804 -0.62
  181.0762 C12H9N2+ 1 181.076 0.85
  184.0882 C13H12O+ 1 184.0883 -0.58
  185.096 C13H13O+ 1 185.0961 -0.31
  189.102 C11H13N2O+ 1 189.1022 -1.41
  201.1023 C12H13N2O+ 1 201.1022 0.2
  231.1016 C14H15O3+ 1 231.1016 0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0496 46872.8 1
  115.054 92062.5 3
  128.0619 54569.6 2
  129.0698 122921.1 4
  141.0698 45905.8 1
  142.0776 121788.6 4
  143.0492 35895.6 1
  152.0617 66224.8 2
  153.0698 935885.5 36
  154.0776 1059100 41
  155.0854 807920.8 31
  156.0569 111661 4
  157.0648 95402.4 3
  158.0726 623676.9 24
  169.0646 157007.9 6
  170.0725 3471907.8 136
  171.0803 63441.9 2
  181.0762 74859.3 2
  184.0882 43948.4 1
  185.096 25466526 999
  189.102 117285.7 4
  201.1023 31823 1
  231.1016 1748290.9 68
//