ACCESSION: MSBNK-Athens_Univ-AU274003
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.084 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$FOCUSED_ION: BASE_PEAK 319.1628
MS$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: splash10-0udi-0390000000-017f120b27ec7fc576e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.064 C9H8N+ 2 130.0651 -8.34
131.0717 C9H9N+ 2 131.073 -9.54
132.0783 C9H10N+ 2 132.0808 -18.89
142.0759 C11H10+ 3 142.0777 -12.85
145.025 C7H4F3+ 3 145.026 -6.76
153.0508 C9H7F2+ 3 153.051 -1.39
157.087 C11H11N+ 4 157.0886 -10.42
158.0952 C11H12N+ 4 158.0964 -7.58
159.0401 C8H6F3+ 4 159.0416 -9.61
165.0496 C10H7F2+ 4 165.051 -8.83
171.0409 C9H6F3+ 3 171.0416 -3.88
172.0354 C8H6F2O2+ 4 172.033 13.75
173.0365 C7[13]CH6F2O2+ 1 173.0369 -2.36
173.095 C12H13O+ 2 173.0961 -6.06
174.0519 C8H7F3N+ 4 174.0525 -3.66
179.0649 C11H9F2+ 4 179.0667 -10
180.0608 C10H8F2N+ 4 180.0619 -6.33
181.0646 C9[13]CH8F2N+ 1 181.0658 -6.62
183.0408 C10H6F3+ 4 183.0416 -4.33
184.0467 C5H7F3N2O2+ 4 184.0454 7.13
185.0553 C10H8F3+ 5 185.0573 -10.74
186.0514 C9H7F3N+ 4 186.0525 -5.85
186.069 C12H10O2+ 4 186.0675 7.74
187.0583 C9H9F2O2+ 5 187.0565 9.68
188.067 C9H9F3N+ 4 188.0682 -6.25
190.0471 C8H7F3NO+ 3 190.0474 -1.95
191.0659 C12H9F2+ 4 191.0667 -3.84
198.0517 C10H7F3N+ 4 198.0525 -4.32
199.0579 C10H9F2O2+ 4 199.0565 7.07
199.0702 C6H10F3N2O2+ 4 199.0689 6.57
200.0673 C12H10NO2+ 4 200.0706 -16.53
201.0701 C11[13]CH10NO2+ 1 201.0745 -22.14
202.0467 C12H6F2N+ 3 202.0463 2.11
202.0744 C10[13]C2H10NO2+ 1 202.0779 -17.34
206.0771 C12H10F2N+ 4 206.0776 -2.23
209.0569 C12H8F3+ 4 209.0573 -1.82
210.0636 C12H9F3+ 5 210.0651 -6.93
211.0596 C11H8F3N+ 4 211.0603 -3.29
212.0669 C13H10NO2+ 4 212.0706 -17.3
213.0737 C12[13]CH10NO2+ 1 213.0745 -3.67
214.0824 C11H11F3N+ 4 214.0838 -6.77
224.0668 C14H10NO2+ 4 224.0706 -17.04
225.0739 C13[13]CH10NO2+ 1 225.0745 -2.54
226.0824 C12H11F3N+ 4 226.0838 -6.37
227.0669 C15H9F2+ 4 227.0667 1.15
227.0887 C11[13]CH11F3N+ 1 227.0877 4.21
228.0988 C12H13F3N+ 4 228.0995 -2.92
229.1018 C11[13]CH13F3N+ 1 229.1034 -6.65
230.0782 C11H11F3NO+ 3 230.0787 -2.38
240.099 C13H13F3N+ 3 240.0995 -1.89
241.0828 C13H12F3O+ 3 241.0835 -2.77
242.0899 C13H13F3O+ 3 242.0913 -5.58
244.093 C15H12F2N+ 3 244.0932 -0.88
245.0964 C14[13]CH12F2N+ 1 245.0971 -2.86
258.1088 C13H15F3NO+ 1 258.11 -4.71
259.1172 C13H16F3NO+ 1 259.1179 -2.63
260.1238 C13H17F3NO+ 1 260.1257 -7.25
272.1258 C14H17F3NO+ 1 272.1257 0.48
302.1372 C15H19F3NO2+ 1 302.1362 3.31
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
130.064 9848 67
131.0717 14992 103
132.0783 2720 18
142.0759 768 5
145.025 1804 12
153.0508 928 6
157.087 1628 11
158.0952 2636 18
159.0401 3724 25
165.0496 1696 11
171.0409 2192 15
172.0354 15852 108
173.0365 1412 9
173.095 1000 6
174.0519 3184 21
179.0649 1572 10
180.0608 18148 124
181.0646 2180 14
183.0408 3280 22
184.0467 1396 9
185.0553 4252 29
186.0514 2960 20
186.069 888 6
187.0583 1272 8
188.067 1404 9
190.0471 2028 13
191.0659 2588 17
198.0517 13520 92
199.0579 4304 29
199.0702 3068 21
200.0673 145300 999
201.0701 18640 128
202.0467 1536 10
202.0744 892 6
206.0771 1012 6
209.0569 2412 16
210.0636 2464 16
211.0596 4060 27
212.0669 3784 26
213.0737 748 5
214.0824 3604 24
224.0668 5436 37
225.0739 1264 8
226.0824 29680 204
227.0669 808 5
227.0887 6448 44
228.0988 35880 246
229.1018 5224 35
230.0782 1608 11
240.099 2660 18
241.0828 836 5
242.0899 3628 24
244.093 26456 181
245.0964 3804 26
258.1088 2120 14
259.1172 1488 10
260.1238 1632 11
272.1258 1388 9
302.1372 1024 7
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