ACCESSION: MSBNK-UFZ-WANA2151237762PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00di-9400000000-cbaf3e702f98bcf70d08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.29
55.054 C4H7+ 1 55.0542 -3.89
56.0254 C3H4O+ 1 56.0257 -4.17
71.049 C4H7O+ 1 71.0491 -1.37
87.0805 C5H11O+ 1 87.0804 0.27
130.0652 C9H8N+ 1 130.0651 0.41
131.073 C9H9N+ 1 131.073 0.06
145.0259 C7H4F3+ 1 145.026 -0.29
159.0415 C8H6F3+ 1 159.0416 -0.74
165.0512 C10H7F2+ 1 165.051 0.93
171.042 C9H6F3+ 1 171.0416 2.47
172.0369 C8H5F3N+ 1 172.0369 0.44
173.0321 C7H4F3N2+ 1 173.0321 0.01
180.0622 C10H8F2N+ 1 180.0619 1.32
183.0418 C10H6F3+ 1 183.0416 1.25
185.0455 C9H6F3N+ 1 185.0447 4.23
185.0568 C10H8F3+ 1 185.0573 -2.39
186.0523 C9H7F3N+ 1 186.0525 -0.87
198.0526 C10H7F3N+ 1 198.0525 0.7
200.0683 C10H9F3N+ 1 200.0682 0.48
211.0604 C11H8F3N+ 1 211.0603 0.17
212.068 C11H9F3N+ 1 212.0682 -0.62
226.0837 C12H11F3N+ 1 226.0838 -0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0383 49313.8 14
55.054 720567.3 219
56.0254 63374.3 19
71.049 3286285.8 999
87.0805 188954.6 57
130.0652 358568.4 109
131.073 284287.7 86
145.0259 231075.2 70
159.0415 65442.9 19
165.0512 59144.6 17
171.042 86440 26
172.0369 226620.1 68
173.0321 101860.4 30
180.0622 210591.7 64
183.0418 66194.8 20
185.0455 63450.5 19
185.0568 24203.7 7
186.0523 66178.3 20
198.0526 138343.4 42
200.0683 302640.7 91
211.0604 47728.9 14
212.068 36406.7 11
226.0837 44302.1 13
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