ACCESSION: MSBNK-Athens_Univ-AU274006
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2740
CH$NAME: Fluvoxamine
CH$NAME: (Z) 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: 318.1555126
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
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.113 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 319.1633
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-9020000000-84433120a52e64a68084
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0338 C2H5O+ 1 45.0335 5.95
55.0538 C4H7+ 1 55.0542 -7.27
56.0254 C3H4O+ 1 56.0257 -5.57
57.0694 C4H9+ 1 57.0699 -7.95
62.0598 C2H8NO+ 1 62.06 -3.42
71.0489 C4H7O+ 2 71.0491 -3.19
72.0523 C3[13]CH7O+ 1 72.053 -9.84
87.0807 C5H11O+ 2 87.0804 2.63
130.0643 C9H8N+ 3 130.0651 -6.64
131.0723 C9H9N+ 3 131.073 -4.94
172.0364 C8H5F3N+ 3 172.0369 -2.64
180.0616 C10H8F2N+ 3 180.0619 -1.77
185.0565 C10H8F3+ 4 185.0573 -4.14
198.0517 C10H7F3N+ 4 198.0525 -4.03
200.0681 C10H9F3N+ 4 200.0682 -0.14
201.0714 C9[13]CH9F3N+ 1 201.0721 -3.48
226.0838 C12H11F3N+ 4 226.0838 -0.12
227.0895 C12H13F2O2+ 4 227.0878 7.52
228.0996 C12H13F3N+ 4 228.0995 0.48
229.1032 C11[13]CH13F3N+ 1 229.1034 -0.78
242.0908 C13H13F3O+ 3 242.0913 -1.98
244.0947 C12H13F3NO+ 4 244.0944 1.18
258.1101 C13H15F3NO+ 2 258.11 0.17
259.1169 C13H16F3NO+ 1 259.1179 -3.54
260.1247 C13H17F3NO+ 1 260.1257 -3.78
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
45.0338 6260 7
55.0538 19588 22
56.0254 4672 5
57.0694 5796 6
62.0598 12752 14
71.0489 885236 999
72.0523 37664 42
87.0807 25580 28
130.0643 5124 5
131.0723 10460 11
172.0364 10776 12
180.0616 12196 13
185.0565 4512 5
198.0517 10640 12
200.0681 137200 154
201.0714 16272 18
226.0838 38128 43
227.0895 10340 11
228.0996 43740 49
229.1032 7852 8
242.0908 6580 7
244.0947 24740 27
258.1101 14416 16
259.1169 17604 19
260.1247 9964 11
//
