ACCESSION: MSBNK-Eawag-EQ358106
RECORD_TITLE: Naftifine; 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 3581

CH$NAME: Naftifine
CH$NAME: Suadian
CH$NAME: N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁N
CH$EXACT_MASS: 287.16740
CH$SMILES: CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32
CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3
CH$LINK: CAS 65472-88-0
CH$LINK: PUBCHEM CID:73342
CH$LINK: INCHIKEY OZGNYLLQHRPOBR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66071

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.1741
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1747
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 1.9.6

PK$SPLASH: splash10-014l-1900000000-6aded55bd308a6ddc1e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.23
  51.0228 C4H3+ 1 51.0229 -2.68
  62.0149 C5H2+ 1 62.0151 -3.09
  63.0227 C5H3+ 1 63.0229 -3.28
  65.0385 C5H5+ 1 65.0386 -0.72
  78.0464 C6H6+ 1 78.0464 -0.02
  89.0385 C7H5+ 1 89.0386 -1.31
  91.0542 C7H7+ 1 91.0542 0.04
  114.0461 C9H6+ 1 114.0464 -2.56
  115.0542 C9H7+ 1 115.0542 -0.23
  116.062 C9H8+ 1 116.0621 -0.45
  117.0698 C9H9+ 1 117.0699 -0.83
  133.0647 C9H9O+ 1 133.0648 -0.61
  139.0541 C11H7+ 1 139.0542 -1.2
  140.0617 C11H8+ 1 140.0621 -2.73
  141.0698 C11H9+ 1 141.0699 -0.61
  143.0603 C9H7N2+ 1 143.0604 -0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.015 715939.3 1
  51.0228 807945.8 1
  62.0149 691735.7 1
  63.0227 2086144.8 3
  65.0385 7786532 13
  78.0464 717192.5 1
  89.0385 2383504.8 4
  91.0542 248144192 421
  114.0461 812156.4 1
  115.0542 588364928 999
  116.062 16862318 28
  117.0698 233839056 397
  133.0647 903944.4 1
  139.0541 1609908.5 2
  140.0617 831570.4 1
  141.0698 344746624 585
  143.0603 917677.8 1
//