ACCESSION: MSBNK-Athens_Univ-AU274001
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2740

CH$NAME: Fluvoxamine
CH$NAME: (Z) Fluvoxamine
CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁F₃N₂O₂
CH$EXACT_MASS: 318.1555126
CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3
CH$LINK: CAS 3481-84-3
CH$LINK: PUBCHEM CID:3404
CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3287

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.103 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 319.1628
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0029000000-192ee304792bf1c684f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  200.0671 C10H9F3N+ 4 200.0682 -5.52
  226.0827 C12H11F3N+ 4 226.0838 -4.7
  228.0984 C12H13F3N+ 4 228.0995 -4.63
  258.1094 C13H15F3NO+ 1 258.11 -2.27
  259.116 C13H16F3NO+ 1 259.1179 -7.22
  260.1244 C13H17F3NO+ 1 260.1257 -4.95
  261.1275 C12[13]CH17F3NO+ 1 261.1296 -8.1
  302.1349 C15H19F3NO2+ 1 302.1362 -4.33
  319.1627 C15H22F3N2O2+ 1 319.1628 -0.35
  320.1659 C14[13]CH22F3N2O2+ 1 320.1667 -2.47
  321.1682 C13[13]C2H22F3N2O2+ 1 321.17 -5.63
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  200.0671 23844 12
  226.0827 31284 16
  228.0984 16052 8
  258.1094 316076 162
  259.116 126112 64
  260.1244 106508 54
  261.1275 12596 6
  302.1349 10112 5
  319.1627 1943628 999
  320.1659 255000 131
  321.1682 20956 10
//