ACCESSION: MSBNK-Eawag-EQ358109
RECORD_TITLE: Naftifine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9400000000-52e2c99bae16686c15b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.13
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.18
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.65
65.0386 C5H5+ 1 65.0386 -0.41
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.15
76.0307 C6H4+ 1 76.0308 -1.07
77.0384 C6H5+ 1 77.0386 -1.64
78.0463 C6H6+ 1 78.0464 -0.79
86.015 C7H2+ 1 86.0151 -0.71
87.0229 C7H3+ 1 87.0229 -0.19
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.02
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.54
98.0151 C8H2+ 1 98.0151 0.09
102.0464 C8H6+ 1 102.0464 -0.51
105.0447 C6H5N2+ 1 105.0447 -0.14
113.0385 C9H5+ 1 113.0386 -0.94
114.0464 C9H6+ 1 114.0464 0.25
115.0542 C9H7+ 1 115.0542 -0.49
116.0619 C9H8+ 1 116.0621 -1.22
118.0412 C8H6O+ 1 118.0413 -0.98
126.0464 C10H6+ 1 126.0464 -0.17
132.0568 C9H8O+ 1 132.057 -1.41
139.0541 C11H7+ 1 139.0542 -0.55
140.0616 C11H8+ 1 140.0621 -3.22
141.0698 C11H9+ 1 141.0699 -0.61
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0151 10302042 41
51.0229 5698841 23
52.0307 316196.5 1
53.0022 7267770 29
53.0386 1439962.8 5
53.9975 2234204.2 9
61.0072 4721322 19
62.0151 21874458 88
63.0229 93348464 377
64.0307 343074.4 1
65.0386 184916416 747
74.015 5784212.5 23
75.0228 8866220 35
76.0307 5026021 20
77.0384 3345638.5 13
78.0463 2569382.2 10
86.015 1851511.5 7
87.0229 6072873 24
88.0307 1646089.5 6
89.0385 123539992 499
90.0464 866447 3
91.0542 125931912 509
95.0491 2914011.5 11
98.0151 326254.1 1
102.0464 8529210 34
105.0447 2555207.5 10
113.0385 3939443.5 15
114.0464 2586840.5 10
115.0542 247087728 999
116.0619 1874690 7
118.0412 602339.1 2
126.0464 998823.5 4
132.0568 1194331 4
139.0541 14447803 58
140.0616 260065.6 1
141.0698 1005602.9 4
//
