ACCESSION: MSBNK-Eawag-EQ347207
RECORD_TITLE: N-Nitrosofenfluramine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-0a4i-2900000000-18fdcd9d5ccbc92631dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0022 C3HO+ 1 53.0022 0.73
  57.0134 C3H2F+ 1 57.0135 -0.96
  59.0291 C3H4F+ 1 59.0292 -0.76
  62.015 C5H2+ 1 62.0151 -1.31
  63.0229 C5H3+ 1 63.0229 -0.42
  64.0307 C5H4+ 1 64.0308 -0.65
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0464 C5H6+ 1 66.0464 -0.63
  75.004 C3HF2+ 1 75.0041 -1.24
  75.0229 C6H3+ 1 75.0229 -0.89
  77.0021 C5HO+ 1 77.0022 -0.79
  77.0385 C6H5+ 1 77.0386 -1.25
  83.0291 C5H4F+ 1 83.0292 -0.66
  89.0386 C7H5+ 1 89.0386 -0.3
  90.0464 C7H6+ 1 90.0464 0.2
  91.0542 C7H7+ 1 91.0542 0.26
  93.0135 C6H2F+ 1 93.0135 -0.05
  95.0292 C6H4F+ 1 95.0292 -0.05
  98.0151 C8H2+ 1 98.0151 0.19
  99.0229 C8H3+ 1 99.0229 -0.17
  107.0293 C7H4F+ 1 107.0292 0.89
  108.0368 C7H5F+ 1 108.037 -1.76
  109.0448 C7H6F+ 1 109.0448 -0.14
  113.0195 C6H3F2+ 1 113.0197 -1.8
  113.0397 C6H6FO+ 1 113.0397 -0.26
  115.0543 C9H7+ 1 115.0542 0.38
  117.0573 C8H7N+ 1 117.0573 -0.18
  119.0292 C8H4F+ 1 119.0292 0.04
  123.0352 C6H4FN2+ 1 123.0353 -0.92
  127.0354 C7H5F2+ 1 127.0354 0.05
  130.065 C9H8N+ 1 130.0651 -1.2
  131.0303 C6H5F2O+ 1 131.0303 0.4
  132.0182 C6H3F3+ 1 132.0181 0.18
  133.0259 C6H4F3+ 1 133.026 -0.23
  133.0447 C9H6F+ 1 133.0448 -1.01
  137.0397 C8H6FO+ 1 137.0397 0.22
  138.0275 C8H4F2+ 1 138.0276 -0.49
  139.0354 C8H5F2+ 1 139.0354 -0.02
  141.0258 C6H3F2N2+ 1 141.0259 -0.29
  146.0525 C10H7F+ 1 146.0526 -0.55
  147.0353 C8H4FN2+ 1 147.0353 -0.09
  151.0353 C9H5F2+ 1 151.0354 -0.55
  155.0603 C10H7N2+ 1 155.0604 -0.74
  158.0338 C8H5F3+ 1 158.0338 0.02
  159.0416 C8H6F3+ 1 159.0416 -0.01
  166.0464 C9H6F2N+ 1 166.0463 0.53
  180.0619 C10H8F2N+ 1 180.0619 -0.34
  194.0777 C11H10F2N+ 1 194.0776 0.35
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0228 708922.3 1
  53.0022 1332052 2
  57.0134 3885975.5 6
  59.0291 4150147.5 7
  62.015 673643 1
  63.0229 7418081.5 12
  64.0307 797978.8 1
  65.0385 1224157.1 2
  66.0464 1733735.6 3
  75.004 998149.3 1
  75.0229 9383401 16
  77.0021 11575954 20
  77.0385 857933.8 1
  83.0291 80667040 140
  89.0386 41164556 71
  90.0464 21224956 37
  91.0542 725667 1
  93.0135 3546906.8 6
  95.0292 2850469.2 4
  98.0151 4229079.5 7
  99.0229 44760068 78
  107.0293 1302114.1 2
  108.0368 1198924.4 2
  109.0448 572159552 999
  113.0195 1654722.9 2
  113.0397 1243758.8 2
  115.0543 2188719 3
  117.0573 724260.5 1
  119.0292 27543260 48
  123.0352 2737257.8 4
  127.0354 2286186.2 3
  130.065 822964.1 1
  131.0303 1094821.4 1
  132.0182 718558.1 1
  133.0259 6356509 11
  133.0447 674380.1 1
  137.0397 4804677.5 8
  138.0275 2544931.2 4
  139.0354 21388426 37
  141.0258 7711777.5 13
  146.0525 4022121.2 7
  147.0353 55701988 97
  151.0353 1047587.8 1
  155.0603 815382.8 1
  158.0338 2775781.2 4
  159.0416 69984080 122
  166.0464 1388892 2
  180.0619 667224.2 1
  194.0777 1522024.6 2
//