ACCESSION: MSBNK-UFZ-WANA215125AF82PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.950 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 94429984
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$SPLASH: splash10-00di-9500000000-7f3cd1c625427ce7c870
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.43
  55.054 C4H7+ 1 55.0542 -4.31
  56.0255 C3H4O+ 1 56.0257 -3.63
  71.049 C4H7O+ 1 71.0491 -1.37
  87.0805 C5H11O+ 1 87.0804 0.18
  130.0651 C9H8N+ 1 130.0651 -0.3
  131.0731 C9H9N+ 1 131.073 0.87
  145.026 C7H4F3+ 1 145.026 0.34
  159.0416 C8H6F3+ 1 159.0416 -0.16
  165.051 C10H7F2+ 1 165.051 0.09
  171.0411 C9H6F3+ 1 171.0416 -3.06
  172.037 C8H5F3N+ 1 172.0369 0.97
  173.0319 C7H4F3N2+ 1 173.0321 -1.48
  180.0623 C10H8F2N+ 2 180.0619 1.83
  186.0522 C9H7F3N+ 1 186.0525 -1.45
  198.0528 C10H7F3N+ 1 198.0525 1.24
  200.0683 C10H9F3N+ 1 200.0682 0.63
  226.0847 C12H11F3N+ 1 226.0838 3.83
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0384 34188.9 25
  55.054 377409.5 282
  56.0255 56198.1 42
  71.049 1334209.5 999
  87.0805 67529.4 50
  130.0651 264845.2 198
  131.0731 120692.2 90
  145.026 261778.2 196
  159.0416 57855.9 43
  165.051 32108.7 24
  171.0411 33498.9 25
  172.037 107512.7 80
  173.0319 40374.9 30
  180.0623 80871.3 60
  186.0522 35637.9 26
  198.0528 65984.3 49
  200.0683 98496.3 73
  226.0847 26836.6 20
//