ACCESSION: MSBNK-UFZ-WANA215101AD6CPH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Fluvoxamine
CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁F₃N₂O₂
CH$EXACT_MASS: 318.155512572
CH$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$LINK: CHEMSPIDER 3287
CH$LINK: COMPTOX DTXSID70860673

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.989 min

MS$FOCUSED_ION: BASE_PEAK 319.1637
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41197488
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 3.11.2

PK$SPLASH: splash10-014i-0019000000-f84e33b22fa724d4aaf2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0489 C4H7O+ 1 71.0491 -2.83
  87.0803 C5H11O+ 1 87.0804 -1.5
  200.0683 C10H9F3N+ 1 200.0682 0.65
  226.0839 C12H11F3N+ 1 226.0838 0.37
  228.0997 C12H13F3N+ 1 228.0995 1.25
  258.1101 C13H15F3NO+ 1 258.11 0.33
  259.118 C13H16F3NO+ 1 259.1179 0.52
  260.1256 C13H17F3NO+ 1 260.1257 -0.35
  319.1627 C15H22F3N2O2+ 1 319.1628 -0.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.0489 145543.7 54
  87.0803 39710.6 14
  200.0683 10782.7 4
  226.0839 28645.8 10
  228.0997 10338.9 3
  258.1101 212427.1 79
  259.118 40971.9 15
  260.1256 100869.3 37
  319.1627 2672693.5 999
//