ACCESSION: MSBNK-Athens_Univ-AU274002
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.135 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$FOCUSED_ION: BASE_PEAK 319.1627
MS$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: splash10-0zi0-0090000000-570afd676e8e3ea76374
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0646 C9H8N+ 3 130.0651 -4.36
131.0712 C9H9N+ 2 131.073 -13.33
146.1173 C7H16NO2+ 2 146.1176 -1.48
158.0948 C11H12N+ 4 158.0964 -10.15
159.04 C8H6F3+ 3 159.0416 -10.39
172.0356 C8H5F3N+ 4 172.0369 -7.08
173.0401 C7[13]CH5F3N+ 1 173.0408 -4.11
174.051 C8H7F3N+ 4 174.0525 -8.4
180.061 C10H8F2N+ 4 180.0619 -5.38
183.0418 C10H6F3+ 3 183.0416 1
184.0479 C10H7F3+ 4 184.0494 -8.61
185.0559 C10H8F3+ 4 185.0573 -7.15
186.0558 C11H8NO2+ 4 186.055 4.57
188.0682 C9H9F3N+ 3 188.0682 0.45
190.0446 C11H6F2N+ 4 190.0463 -8.7
190.1214 C12H16NO+ 3 190.1226 -6.47
198.0513 C10H7F3N+ 4 198.0525 -6.25
199.0591 C10H8F3N+ 4 199.0603 -6.02
199.0708 C6H10F3N2O2+ 5 199.0689 9.45
200.0674 C10H10F2O2+ 4 200.0643 15.22
201.0702 C9[13]CH10F2O2+ 1 201.0682 9.81
202.0459 C12H6F2N+ 4 202.0463 -2.12
202.0727 C8[13]C2H10F2O2+ 1 202.0716 5.47
209.0561 C12H8F3+ 5 209.0573 -5.47
210.0649 C12H9F3+ 4 210.0651 -1
211.0718 C12H10F3+ 5 211.0729 -5.43
212.0767 C7H11F3N2O2+ 4 212.0767 0.03
214.0828 C11H11F3N+ 4 214.0838 -4.72
224.0666 C12H9F3N+ 4 224.0682 -7.14
226.083 C14H12NO2+ 4 226.0863 -14.33
227.0883 C13[13]CH12NO2+ 1 227.0902 -8.15
228.0984 C12H13F3N+ 4 228.0995 -4.48
229.1026 C11[13]CH13F3N+ 1 229.1034 -3.3
230.079 C11H11F3NO+ 3 230.0787 1.06
230.11 C15H15FO+ 4 230.1101 -0.72
239.1108 C13H15F2NO+ 2 239.1116 -3.42
240.0987 C13H13F3N+ 3 240.0995 -3.29
241.0841 C13H12F3O+ 3 241.0835 2.65
242.0902 C13H13F3O+ 3 242.0913 -4.46
243.0943 C12[13]CH13F3O+ 1 243.0952 -3.54
244.0936 C15H12F2N+ 3 244.0932 1.6
245.097 C14[13]CH12F2N+ 1 245.0971 -0.56
252.0985 C14H13F3N+ 2 252.0995 -4.01
258.1092 C13H15F3NO+ 1 258.11 -3.22
259.1169 C13H16F3NO+ 1 259.1179 -3.62
260.1242 C13H17F3NO+ 1 260.1257 -5.66
261.1272 C12[13]CH17F3NO+ 1 261.1296 -9.24
270.1092 C14H15F3NO+ 1 270.11 -2.93
272.1244 C14H17F3NO+ 1 272.1257 -4.67
276.1193 C13H17F3NO2+ 1 276.1206 -4.64
302.1354 C15H19F3NO2+ 1 302.1362 -2.91
303.1374 C14[13]CH19F3NO2+ 1 303.1401 -8.99
319.1621 C15H22F3N2O2+ 1 319.1628 -2.3
320.1651 C14[13]CH22F3N2O2+ 1 320.1667 -5.08
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
130.0646 1008 8
131.0712 2032 16
146.1173 696 5
158.0948 916 7
159.04 1044 8
172.0356 8028 65
173.0401 776 6
174.051 2292 18
180.061 2548 20
183.0418 636 5
184.0479 1164 9
185.0559 2712 22
186.0558 844 6
188.0682 632 5
190.0446 1228 10
190.1214 1132 9
198.0513 3864 31
199.0591 3536 28
199.0708 2660 21
200.0674 122108 999
201.0702 14928 122
202.0459 644 5
202.0727 712 5
209.0561 868 7
210.0649 984 8
211.0718 860 7
212.0767 1148 9
214.0828 1916 15
224.0666 2952 24
226.083 54528 446
227.0883 13328 109
228.0984 50712 414
229.1026 7788 63
230.079 976 7
230.11 976 7
239.1108 820 6
240.0987 888 7
241.0841 1236 10
242.0902 10876 88
243.0943 1660 13
244.0936 25552 209
245.097 3696 30
252.0985 880 7
258.1092 44640 365
259.1169 42020 343
260.1242 26628 217
261.1272 4032 32
270.1092 3332 27
272.1244 2116 17
276.1193 2104 17
302.1354 9188 75
303.1374 1728 14
319.1621 19780 161
320.1651 4016 32
//
