ACCESSION: MSBNK-UFZ-WANA2151155BE0PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.985 min
MS$FOCUSED_ION: BASE_PEAK 319.1638
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49229456
MS$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$SPLASH: splash10-00di-9110000000-ba8f9dee86fe14a81be7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.64
56.0254 C3H4O+ 1 56.0257 -4.77
57.0697 C4H9+ 1 57.0699 -3.92
62.0598 C2H8NO+ 1 62.06 -3.39
71.049 C4H7O+ 1 71.0491 -2
87.0804 C5H11O+ 1 87.0804 -0.36
130.0651 C9H8N+ 1 130.0651 0.04
131.0729 C9H9N+ 1 131.073 -0.19
132.0812 C9H10N+ 1 132.0808 3.17
159.0414 C8H6F3+ 1 159.0416 -1.62
172.0368 C8H5F3N+ 1 172.0369 -0.43
174.0523 C8H7F3N+ 1 174.0525 -1.47
180.0619 C10H8F2N+ 1 180.0619 0.02
185.0569 C10H8F3+ 1 185.0573 -1.72
186.0526 C9H7F3N+ 1 186.0525 0.28
198.0526 C10H7F3N+ 1 198.0525 0.31
199.0605 C10H8F3N+ 1 199.0603 0.78
200.0682 C10H9F3N+ 1 200.0682 0.1
211.0608 C11H8F3N+ 1 211.0603 2.32
212.0683 C11H9F3N+ 1 212.0682 0.45
214.0838 C11H11F3N+ 1 214.0838 -0.11
224.0674 C12H9F3N+ 1 224.0682 -3.28
226.0838 C12H11F3N+ 1 226.0838 -0.07
228.0993 C12H13F3N+ 1 228.0995 -0.59
240.1003 C13H13F3N+ 1 240.0995 3.41
244.0944 C12H13F3NO+ 2 244.0944 -0.02
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.054 89486.5 120
56.0254 2133.6 2
57.0697 20473.8 27
62.0598 9105.2 12
71.049 743659.2 999
87.0804 94533.6 126
130.0651 17425.5 23
131.0729 32736.4 43
132.0812 2350.2 3
159.0414 7984.2 10
172.0368 26577.3 35
174.0523 3058.7 4
180.0619 27508.9 36
185.0569 5159.7 6
186.0526 3703.8 4
198.0526 16588.8 22
199.0605 2388.5 3
200.0682 117021.4 157
211.0608 5896.3 7
212.0683 4242 5
214.0838 5456.6 7
224.0674 3275.9 4
226.0838 19374.8 26
228.0993 19349.7 25
240.1003 4228.4 5
244.0944 31714 42
//
