ACCESSION: MSBNK-Eawag-EQ358108
RECORD_TITLE: Naftifine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-8900000000-ad11e6913754f48ce01d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.19
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 1 65.0386 -0.25
74.015 C6H2+ 1 74.0151 -1.24
75.0229 C6H3+ 1 75.0229 -1.02
76.0307 C6H4+ 1 76.0308 -0.41
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.41
87.0229 C7H3+ 1 87.0229 0.15
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 0.04
95.0491 C6H7O+ 1 95.0491 0.09
102.0464 C8H6+ 1 102.0464 -0.02
105.0448 C6H5N2+ 1 105.0447 0.62
113.0384 C9H5+ 1 113.0386 -1.12
114.0463 C9H6+ 1 114.0464 -0.8
115.0542 C9H7+ 1 115.0542 -0.23
116.062 C9H8+ 1 116.0621 -0.62
117.0698 C9H9+ 1 117.0699 -0.48
126.0463 C10H6+ 1 126.0464 -0.65
132.0572 C9H8O+ 1 132.057 1.47
139.0542 C11H7+ 1 139.0542 -0.12
140.0622 C11H8+ 1 140.0621 0.7
141.0698 C11H9+ 1 141.0699 -0.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 3684189 7
51.0228 1674845 3
53.0022 2907562 5
53.0386 1339787.8 2
53.9974 875767.6 1
61.0073 1635448.1 3
62.0151 7331252.5 14
63.0229 40733040 80
65.0386 130699592 257
74.015 1566393.2 3
75.0229 3070476.5 6
76.0307 2085243.4 4
77.0385 3229955.2 6
78.0464 2464520.8 4
87.0229 2519458.5 4
89.0386 84343360 166
90.0464 558563.1 1
91.0542 257572032 508
95.0491 3805914 7
102.0464 8116712.5 16
105.0448 2600542.2 5
113.0384 1440541.1 2
114.0463 2437079 4
115.0542 506200032 999
116.062 6615024 13
117.0698 3557285.5 7
126.0463 987652.4 1
132.0572 681694.3 1
139.0542 14356474 28
140.0622 1325792.6 2
141.0698 11459822 22
//
