ACCESSION: MSBNK-Eawag-EQ347206
RECORD_TITLE: N-Nitrosofenfluramine; 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 3472
CH$NAME: N-Nitrosofenfluramine
CH$NAME: N-Ethyl-N-nitroso-1-[3-(trifluoromethyl)phenyl]-2-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15F3N2O
CH$EXACT_MASS: 260.11365
CH$SMILES: CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O
CH$IUPAC: InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
CH$LINK: INCHIKEY
JVGWNJLSTCQSCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27523939
CH$LINK: COMPTOX
DTXSID20891492
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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1206
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1209
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$SPLASH: splash10-0a4i-0900000000-688b50542472e822c8b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
57.0134 C3H2F+ 1 57.0135 -1.66
63.0228 C5H3+ 1 63.0229 -2.64
75.0228 C6H3+ 1 75.0229 -1.42
75.0552 C2H7N2O+ 1 75.0553 -0.92
77.0021 C5HO+ 1 77.0022 -1.44
83.029 C5H4F+ 1 83.0292 -1.26
89.0385 C7H5+ 1 89.0386 -1.2
90.0464 C7H6+ 1 90.0464 -0.24
95.0291 C6H4F+ 1 95.0292 -1
99.0229 C8H3+ 1 99.0229 -0.37
108.0369 C7H5F+ 1 108.037 -1.11
109.0448 C7H6F+ 1 109.0448 -0.23
113.0397 C6H6FO+ 1 113.0397 -0.26
115.0543 C9H7+ 1 115.0542 0.81
116.062 C9H8+ 1 116.0621 -0.45
118.0651 C8H8N+ 1 118.0651 -0.47
119.0291 C8H4F+ 1 119.0292 -0.29
123.0352 C6H4FN2+ 1 123.0353 -0.67
127.0353 C7H5F2+ 1 127.0354 -0.97
133.0259 C6H4F3+ 1 133.026 -0.23
137.0397 C8H6FO+ 1 137.0397 -0.21
139.0353 C8H5F2+ 1 139.0354 -0.24
141.0259 C6H3F2N2+ 1 141.0259 0.06
145.0646 C10H9O+ 1 145.0648 -1.11
145.0885 C10H11N+ 1 145.0886 -0.42
146.0526 C10H7F+ 1 146.0526 -0.07
146.0963 C10H12N+ 1 146.0964 -0.79
147.0353 C8H4FN2+ 1 147.0353 -0.29
151.0354 C9H5F2+ 1 151.0354 0.11
155.0605 C10H7N2+ 1 155.0604 0.49
158.0337 C8H5F3+ 1 158.0338 -0.8
159.0416 C8H6F3+ 1 159.0416 -0.39
180.0618 C10H8F2N+ 1 180.0619 -0.68
194.0779 C11H10F2N+ 2 194.0776 1.53
195.0855 C11H11F2N+ 1 195.0854 0.53
210.1087 C12H14F2N+ 1 210.1089 -1.11
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0022 594202.7 1
57.0134 755374.2 1
63.0228 691352.9 1
75.0228 3345890.5 6
75.0552 4799807.5 9
77.0021 1242469.9 2
83.029 6395364.5 12
89.0385 4579294 8
90.0464 4598747.5 8
95.0291 1388604.1 2
99.0229 3529359.8 6
108.0369 622655.6 1
109.0448 433271552 832
113.0397 630536.2 1
115.0543 853667.3 1
116.062 850452.6 1
118.0651 700431.8 1
119.0291 9003406 17
123.0352 782013.9 1
127.0353 2023651.2 3
133.0259 2616688.2 5
137.0397 3295151.2 6
139.0353 45566552 87
141.0259 939208.6 1
145.0646 616387.4 1
145.0885 624217.7 1
146.0526 2675906.8 5
146.0963 1863524.6 3
147.0353 39264536 75
151.0354 728347.2 1
155.0605 1748768.4 3
158.0337 1003264.9 1
159.0416 519739552 999
180.0618 869977.2 1
194.0779 1373989.6 2
195.0855 2263395 4
210.1087 2278188.8 4
//
