ACCESSION: MSBNK-UFZ-WANA215103B085PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0600-9064000000-418aecab86063ba1d453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0597 C2H8NO+ 1 62.06 -4.72
  71.0489 C4H7O+ 1 71.0491 -2.72
  87.0804 C5H11O+ 1 87.0804 -0.71
  200.0682 C10H9F3N+ 1 200.0682 0.12
  226.0839 C12H11F3N+ 1 226.0838 0.43
  228.0995 C12H13F3N+ 1 228.0995 0.24
  242.0916 C13H13F3O+ 1 242.0913 1.06
  244.0947 C12H13F3NO+ 1 244.0944 1.51
  258.1101 C13H15F3NO+ 1 258.11 0.22
  259.1181 C13H16F3NO+ 1 259.1179 1.11
  260.1257 C13H17F3NO+ 1 260.1257 0
  270.1094 C14H15F3NO+ 1 270.11 -2.2
  276.1199 C13H17F3NO2+ 1 276.1206 -2.32
  302.1365 C15H19F3NO2+ 1 302.1362 0.97
  319.1627 C15H22F3N2O2+ 1 319.1628 -0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.0597 45453.6 55
  71.0489 822219.3 999
  87.0804 303159.2 368
  200.0682 72951.1 88
  226.0839 79338.4 96
  228.0995 42766.2 51
  242.0916 12700.6 15
  244.0947 20325.3 24
  258.1101 353950.2 430
  259.1181 82311.2 100
  260.1257 134026.9 162
  270.1094 5546.9 6
  276.1199 8883.8 10
  302.1365 16538.5 20
  319.1627 621360.3 754
//