ACCESSION: MSBNK-UFZ-WANA215113D9F1PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-9020000000-acd228f870cd516d7a50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.92
56.0255 C3H4O+ 1 56.0257 -3
57.0696 C4H9+ 1 57.0699 -4.79
62.0598 C2H8NO+ 1 62.06 -4
71.049 C4H7O+ 1 71.0491 -2.22
87.0804 C5H11O+ 1 87.0804 -0.62
130.065 C9H8N+ 1 130.0651 -1.25
131.0728 C9H9N+ 1 131.073 -0.77
132.0807 C9H10N+ 1 132.0808 -0.3
159.0417 C8H6F3+ 1 159.0416 0.59
172.0368 C8H5F3N+ 1 172.0369 -0.61
174.0524 C8H7F3N+ 1 174.0525 -0.85
180.0619 C10H8F2N+ 1 180.0619 0.02
185.0568 C10H8F3+ 1 185.0573 -2.47
186.0529 C9H7F3N+ 1 186.0525 1.84
198.0523 C10H7F3N+ 1 198.0525 -0.92
199.0602 C10H8F3N+ 1 199.0603 -0.75
200.0681 C10H9F3N+ 1 200.0682 -0.28
201.0715 C13H10FO+ 2 201.071 2.35
209.0565 C12H8F3+ 1 209.0573 -3.46
211.0598 C11H8F3N+ 1 211.0603 -2.53
211.0734 C12H10F3+ 1 211.0729 2.09
212.0678 C11H9F3N+ 1 212.0682 -1.86
214.0839 C11H11F3N+ 1 214.0838 0.39
226.0837 C12H11F3N+ 1 226.0838 -0.4
228.0994 C12H13F3N+ 1 228.0995 -0.05
240.0997 C13H13F3N+ 1 240.0995 0.8
244.0944 C12H13F3NO+ 2 244.0944 -0.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.054 128164.6 97
56.0255 3458.9 2
57.0696 35889.7 27
62.0598 15230.8 11
71.049 1312831.4 999
87.0804 264716.2 201
130.065 7359.9 5
131.0728 23189.1 17
132.0807 3584 2
159.0417 6398.9 4
172.0368 28927.7 22
174.0524 2656 2
180.0619 17601.9 13
185.0568 7803.1 5
186.0529 6611.9 5
198.0523 17328.4 13
199.0602 3237.4 2
200.0681 215296.7 163
201.0715 11603.8 8
209.0565 2820.2 2
211.0598 4464.6 3
211.0734 2993.4 2
212.0678 5408.6 4
214.0839 7782.1 5
226.0837 42094.8 32
228.0994 52148.9 39
240.0997 10165.7 7
244.0944 79845 60
//
