ACCESSION: MSBNK-Eawag-EQ358107
RECORD_TITLE: Naftifine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014l-4900000000-382482d4ffa5075b4d29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 -0.02
62.0149 C5H2+ 1 62.0151 -2.44
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 -0.25
77.0384 C6H5+ 1 77.0386 -1.64
78.0464 C6H6+ 1 78.0464 -0.53
87.0228 C7H3+ 1 87.0229 -1.11
89.0386 C7H5+ 1 89.0386 -0.3
91.0542 C7H7+ 1 91.0542 -0.29
95.0492 C6H7O+ 1 95.0491 0.2
102.0464 C8H6+ 1 102.0464 -0.41
105.0447 C6H5N2+ 1 105.0447 -0.04
114.0464 C9H6+ 1 114.0464 -0.36
115.0542 C9H7+ 1 115.0542 -0.58
116.062 C9H8+ 1 116.0621 -0.7
117.0698 C9H9+ 1 117.0699 -1
139.0542 C11H7+ 1 139.0542 -0.48
140.062 C11H8+ 1 140.0621 -0.65
141.0698 C11H9+ 1 141.0699 -0.61
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
51.0228 768782.9 1
53.0022 1677877.6 2
62.0149 2102355.5 3
63.0229 13233464 19
65.0386 48345320 70
77.0384 2403233 3
78.0464 1773373.9 2
87.0228 688394.6 1
89.0386 19453644 28
91.0542 350173216 511
95.0492 1888669.6 2
102.0464 4754803.5 6
105.0447 1666380.9 2
114.0464 1423171.8 2
115.0542 683454016 999
116.062 13782442 20
117.0698 32967496 48
139.0542 6553747.5 9
140.062 1825952.8 2
141.0698 82425112 120
//
