ACCESSION: MSBNK-UFZ-WANA215105070APH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-9030000000-58ce0e94a11e8f0dec7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0597 C2H8NO+ 1 62.06 -4.72
  71.0489 C4H7O+ 1 71.0491 -2.94
  87.0804 C5H11O+ 1 87.0804 -0.88
  172.0363 C8H5F3N+ 1 172.0369 -3
  199.0603 C10H8F3N+ 1 199.0603 -0.42
  200.0682 C10H9F3N+ 1 200.0682 0.04
  224.068 C12H9F3N+ 1 224.0682 -0.87
  226.0838 C12H11F3N+ 1 226.0838 -0.24
  227.0916 C12H12F3N+ 1 227.0916 -0.1
  228.0995 C12H13F3N+ 1 228.0995 0.11
  242.0914 C13H13F3O+ 1 242.0913 0.43
  244.0943 C12H13F3NO+ 2 244.0944 -0.37
  258.11 C13H15F3NO+ 1 258.11 -0.02
  259.1179 C13H16F3NO+ 1 259.1179 0.05
  260.1257 C13H17F3NO+ 1 260.1257 0.12
  270.1103 C14H15F3NO+ 1 270.11 1.19
  276.1203 C13H17F3NO2+ 1 276.1206 -1.11
  302.1359 C15H19F3NO2+ 1 302.1362 -1.05
  319.1627 C15H22F3N2O2+ 1 319.1628 -0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.0597 12592.4 24
  71.0489 511547 999
  87.0804 197457.5 385
  172.0363 3125.6 6
  199.0603 947.4 1
  200.0682 66001.3 128
  224.068 1016.6 1
  226.0838 36676 71
  227.0916 3903.5 7
  228.0995 28261.3 55
  242.0914 6331.7 12
  244.0943 19634.4 38
  258.11 38601.7 75
  259.1179 23955.4 46
  260.1257 20133.3 39
  270.1103 1279.4 2
  276.1203 2560.7 5
  302.1359 7613.3 14
  319.1627 18863.8 36
//