ACCESSION: MSBNK-UFZ-UF406602
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4066

CH$NAME: Naproxen
CH$NAME: 2-(6-Methoxynaphthalen-2-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄O₃
CH$EXACT_MASS: 230.0943
CH$SMILES: COC1=CC2=CC=C(C=C2C=C1)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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1382
MS$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 2.2.1

PK$SPLASH: splash10-0fk9-0900000000-0b971e9bfd9c6f0ecfd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.96
  128.0621 C10H8+ 1 128.0621 0.65
  129.07 C10H9+ 1 129.0699 1.22
  142.0779 C11H10+ 1 142.0777 1.25
  143.0494 C10H7O+ 1 143.0491 2.01
  152.0623 C12H8+ 1 152.0621 1.51
  153.0701 C12H9+ 1 153.0699 1.46
  154.0779 C12H10+ 1 154.0777 1.21
  155.0857 C12H11+ 1 155.0855 1.35
  156.0575 C11H8O+ 1 156.057 3.22
  157.065 C11H9O+ 1 157.0648 1.3
  158.0728 C11H10O+ 1 158.0726 1.26
  169.0651 C12H9O+ 1 169.0648 1.74
  170.0728 C12H10O+ 1 170.0726 1.16
  181.0763 C12H9N2+ 1 181.076 1.69
  185.0964 C13H13O+ 1 185.0961 1.4
  201.1028 C12H13N2O+ 1 201.1022 2.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0543 48792.9 209
  128.0621 17276.3 74
  129.07 17939.3 76
  142.0779 56248.2 241
  143.0494 10262.3 44
  152.0623 37013 158
  153.0701 94818.3 406
  154.0779 95089.6 407
  155.0857 44488.8 190
  156.0575 4880.5 20
  157.065 2993.3 12
  158.0728 43974.4 188
  169.0651 51742.1 221
  170.0728 232855.5 999
  181.0763 25368.4 108
  185.0964 76114.4 326
  201.1028 1391.1 5
//