ACCESSION: EA020212
RECORD_TITLE: Naproxen; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 202
CH$NAME: Naproxen
CH$NAME: 2-(6-methoxy-2-naphthalenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14O3
CH$EXACT_MASS: 230.0943
CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)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$LINK: HMDB HMDB01923
CH$LINK: LIPIDMAPS C01517
CH$LINK: PUBCHEM CID:1302
CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1262
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0841
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  115.0542 1 C9H7+ 115.0542 -0.41
  142.0775 1 C11H10+ 142.0777 -1.49
  152.0621 1 C12H8+ 152.0621 0.25
  153.0697 1 C12H9+ 153.0699 -1.02
  154.0775 1 C12H10+ 154.0777 -1.44
  155.0852 1 C12H11+ 155.0855 -2.17
  158.0725 1 C11H10O+ 158.0726 -1.05
  169.0648 1 C12H9O+ 169.0648 0.05
  170.0724 1 C12H10O+ 170.0726 -1.04
  181.076 1 C12H9N2+ 181.076 -0.36
  185.0961 1 C13H13O+ 185.0961 -0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0542 3278.5 82
  142.0775 4502.8 113
  152.0621 2974.4 75
  153.0697 12696.3 320
  154.0775 12783.7 323
  155.0852 8479.7 214
  158.0725 5081.1 128
  169.0648 5685.5 143
  170.0724 39518.7 999
  181.076 3612.3 91
  185.0961 20605.6 520
