ACCESSION: MSBNK-UFZ-WANA215111C9CFPH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00di-9020000000-18964555adcf4205ba7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.79
62.0598 C2H8NO+ 1 62.06 -4.06
71.049 C4H7O+ 1 71.0491 -2.32
87.0804 C5H11O+ 1 87.0804 -0.71
131.0729 C9H9N+ 1 131.073 -0.65
172.0369 C8H5F3N+ 1 172.0369 0.19
174.0523 C8H7F3N+ 1 174.0525 -1.2
185.0575 C10H8F3+ 1 185.0573 1.16
198.0527 C10H7F3N+ 1 198.0525 1.01
199.0606 C10H8F3N+ 1 199.0603 1.32
200.0681 C10H9F3N+ 1 200.0682 -0.2
201.0708 C13H10FO+ 1 201.071 -1.3
212.0676 C11H9F3N+ 1 212.0682 -2.5
214.0836 C11H11F3N+ 1 214.0838 -0.89
224.0681 C12H9F3N+ 1 224.0682 -0.36
226.0837 C12H11F3N+ 1 226.0838 -0.47
227.0931 C14H13NO2+ 1 227.0941 -4.51
228.0994 C12H13F3N+ 1 228.0995 -0.25
229.1024 C15H14FO+ 2 229.1023 0.45
240.0997 C13H13F3N+ 1 240.0995 0.8
242.0911 C13H13F3O+ 1 242.0913 -0.93
244.0943 C12H13F3NO+ 2 244.0944 -0.2
258.1098 C13H15F3NO+ 1 258.11 -0.75
259.1173 C13H16F3NO+ 1 259.1179 -2.09
260.1255 C13H17F3NO+ 1 260.1257 -0.73
272.1253 C14H17F3NO+ 1 272.1257 -1.4
302.1353 C15H19F3NO2+ 1 302.1362 -3.04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0696 90503.6 28
62.0598 45010.1 14
71.049 3143415 999
87.0804 937987.7 298
131.0729 13351.7 4
172.0369 40803 12
174.0523 8520.1 2
185.0575 14902.6 4
198.0527 17653.4 5
199.0606 11223.4 3
200.0681 492728.1 156
201.0708 14918.6 4
212.0676 6436.9 2
214.0836 12195.1 3
224.0681 7236.3 2
226.0837 135327 43
227.0931 13634.1 4
228.0994 153750.5 48
229.1024 6992.1 2
240.0997 14136.9 4
242.0911 19166.4 6
244.0943 169163.6 53
258.1098 27262.8 8
259.1173 20044.5 6
260.1255 13980.4 4
272.1253 15296.2 4
302.1353 23621.5 7
//
