ACCESSION: MSBNK-UFZ-WANA2151213166PH
RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00di-9210000000-35833508e6005d479f33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -4.08
55.054 C4H7+ 1 55.0542 -4.31
56.0256 C3H4O+ 1 56.0257 -1.72
71.049 C4H7O+ 1 71.0491 -1.69
87.0804 C5H11O+ 1 87.0804 0.09
130.0651 C9H8N+ 1 130.0651 -0.53
131.0729 C9H9N+ 1 131.073 -0.41
145.0259 C7H4F3+ 1 145.026 -0.71
159.0416 C8H6F3+ 1 159.0416 -0.26
165.0514 C10H7F2+ 2 165.051 2.4
171.0418 C9H6F3+ 1 171.0416 0.96
172.037 C8H5F3N+ 1 172.0369 0.62
173.0314 C7H4F3N2+ 1 173.0321 -4.22
180.0619 C10H8F2N+ 1 180.0619 -0.29
183.0415 C10H6F3+ 1 183.0416 -0.59
185.0446 C9H6F3N+ 1 185.0447 -0.64
185.0577 C10H8F3+ 1 185.0573 2.48
186.0527 C9H7F3N+ 1 186.0525 1.18
198.0526 C10H7F3N+ 1 198.0525 0.47
200.0682 C10H9F3N+ 1 200.0682 0.17
211.0606 C11H8F3N+ 1 211.0603 1.4
212.0679 C11H9F3N+ 1 212.0682 -1.05
214.084 C11H11F3N+ 1 214.0838 0.97
224.0684 C12H9F3N+ 1 224.0682 0.99
226.0841 C12H11F3N+ 1 226.0838 1.27
228.0984 C12H13F3N+ 1 228.0995 -4.68
244.0949 C12H13F3NO+ 1 244.0944 2.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0384 80448.5 13
55.054 968362.3 158
56.0256 47205.9 7
71.049 6109759.5 999
87.0804 480596.5 78
130.0651 293818.6 48
131.0729 474322.8 77
145.0259 75323 12
159.0416 71430.8 11
165.0514 52050.8 8
171.0418 79268 12
172.037 365331.1 59
173.0314 70730.8 11
180.0619 325295 53
183.0415 70857.1 11
185.0446 90616 14
185.0577 55494.4 9
186.0527 80076.1 13
198.0526 216415.4 35
200.0682 785105.3 128
211.0606 72791.3 11
212.0679 59769.1 9
214.084 38284.5 6
224.0684 41447.8 6
226.0841 139728 22
228.0984 59282.6 9
244.0949 106610.4 17
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