ACCESSION: MSBNK-Athens_Univ-AU274004
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.127 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$FOCUSED_ION: BASE_PEAK 319.1629
MS$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: splash10-0ue9-0950000000-9e730909d877625558c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -7.25
130.064 C9H8N+ 2 130.0651 -8.7
131.0713 C9H9N+ 2 131.073 -12.75
132.078 C8[13]CH9N+ 1 132.0769 8.32
133.044 C9H6F+ 4 133.0448 -5.93
135.0465 C8H6FN+ 3 135.0479 -10.07
140.0494 C10H6N+ 3 140.0495 -0.69
141.0682 C11H9+ 3 141.0699 -11.65
142.077 C11H10+ 4 142.0777 -4.83
143.0721 C10H9N+ 3 143.073 -6.2
144.0802 C10H10N+ 3 144.0808 -3.96
145.0247 C7H4F3+ 2 145.026 -8.44
146.0278 C6[13]CH4F3+ 1 146.0299 -13.84
151.0344 C9H5F2+ 3 151.0354 -6.28
153.0499 C9H7F2+ 3 153.051 -7.21
156.0796 C11H10N+ 3 156.0808 -7.4
157.0868 C11H11N+ 3 157.0886 -11.57
158.095 C11H12N+ 4 158.0964 -9.1
159.0404 C8H6F3+ 4 159.0416 -7.55
159.0586 C11H8F+ 4 159.0605 -11.5
160.0537 C10H8O2+ 3 160.0519 11.59
163.0357 C10H5F2+ 2 163.0354 2.18
164.042 C10H6F2+ 4 164.0432 -7.36
165.0499 C10H7F2+ 4 165.051 -7.15
166.0505 C11H6N2+ 3 166.0525 -12.52
171.04 C9H6F3+ 4 171.0416 -9.61
172.0355 C8H5F3N+ 4 172.0369 -7.95
173.031 C7H4F3N2+ 4 173.0321 -6.7
173.0551 C4H8F3N2O2+ 4 173.0532 10.88
173.096 C12H13O+ 2 173.0961 -0.8
174.0504 C8H8F2O2+ 4 174.0487 9.97
175.0548 C14H7+ 3 175.0542 3.13
177.0491 C11H7F2+ 5 177.051 -10.87
178.0445 C10H6F2N+ 4 178.0463 -9.8
179.0567 C7H8F3NO+ 3 179.0552 7.88
180.0604 C10H9FO2+ 4 180.0581 12.98
181.063 C9[13]CH9FO2+ 1 181.062 5.33
183.0399 C10H6F3+ 4 183.0416 -9.36
184.0435 C9[13]CH6F3+ 1 184.0455 -11.09
184.0473 C9[13]CH6F3+ 1 184.0455 9.72
185.0439 C9H6F3N+ 4 185.0447 -4.01
186.0506 C9H7F3N+ 5 186.0525 -10.18
186.0688 C12H10O2+ 4 186.0675 6.75
187.023 C11H3F2N+ 3 187.0228 0.8
187.0588 C9H8F3N+ 5 187.0603 -8.19
188.0665 C9H9F3N+ 5 188.0682 -8.59
190.0461 C11H6F2N+ 3 190.0463 -1.04
191.0646 C12H9F2+ 5 191.0667 -10.73
192.0702 C11[13]CH9F2+ 1 192.0706 -1.79
196.0475 C11H7F3+ 5 196.0494 -10.01
197.0566 C11H8F3+ 4 197.0573 -3.27
198.0511 C10H7F3N+ 4 198.0525 -7.05
199.0568 C9[13]CH7F3N+ 1 199.0564 1.93
199.0709 C6H10F3N2O2+ 5 199.0689 10.08
200.0671 C10H9F3N+ 4 200.0682 -5.28
201.0707 C9[13]CH9F3N+ 1 201.0721 -6.54
202.0479 C9H7F3NO+ 3 202.0474 2.51
204.0602 C12H8F2N+ 4 204.0619 -8.39
206.0746 C12H11FO2+ 4 206.0738 4.26
209.0556 C12H8F3+ 5 209.0573 -7.79
210.0625 C7H9F3N2O2+ 5 210.0611 6.65
211.0604 C11H8F3N+ 4 211.0603 0.13
212.0667 C11H9F3N+ 4 212.0682 -6.91
213.0719 C10[13]CH9F3N+ 1 213.0721 -0.75
214.0822 C11H11F3N+ 4 214.0838 -7.35
224.0677 C12H9F3N+ 4 224.0682 -2.16
225.0745 C12H10F3N+ 4 225.076 -6.7
226.0823 C12H11F3N+ 4 226.0838 -6.9
227.0879 C11[13]CH11F3N+ 1 227.0877 0.64
228.098 C12H14F2O2+ 4 228.0956 10.19
229.101 C11[13]CH14F2O2+ 1 229.0995 6.21
230.077 C14H10F2N+ 3 230.0776 -2.37
240.0987 C13H13F3N+ 3 240.0995 -3.27
241.0848 C13H12F3O+ 2 241.0835 5.44
244.0931 C15H13FO2+ 3 244.0894 15.24
245.0939 C14[13]CH13FO2+ 1 245.0933 2.53
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
115.0534 608 8
130.064 29548 393
131.0713 22776 303
132.078 3324 44
133.044 2352 31
135.0465 484 6
140.0494 488 6
141.0682 772 10
142.077 1312 17
143.0721 736 9
144.0802 380 5
145.0247 11028 146
146.0278 1076 14
151.0344 744 9
153.0499 1556 20
156.0796 1260 16
157.0868 2000 26
158.095 2124 28
159.0404 5804 77
159.0586 680 9
160.0537 2240 29
163.0357 528 7
164.042 476 6
165.0499 2820 37
166.0505 424 5
171.04 4984 66
172.0355 17004 226
173.031 3824 50
173.0551 1124 14
173.096 404 5
174.0504 3368 44
175.0548 728 9
177.0491 1208 16
178.0445 400 5
179.0567 1640 21
180.0604 26092 347
181.063 3676 48
183.0399 6080 80
184.0435 648 8
184.0473 772 10
185.0439 6872 91
186.0506 2940 39
186.0688 732 9
187.023 520 6
187.0588 1048 13
188.0665 1712 22
190.0461 3212 42
191.0646 3016 40
192.0702 520 6
196.0475 1056 14
197.0566 524 6
198.0511 19240 256
199.0568 2936 39
199.0709 2068 27
200.0671 74996 999
201.0707 9704 129
202.0479 532 7
204.0602 408 5
206.0746 600 7
209.0556 1868 24
210.0625 1308 17
211.0604 5560 74
212.0667 3960 52
213.0719 576 7
214.0822 1640 21
224.0677 2764 36
225.0745 868 11
226.0823 9716 129
227.0879 1720 22
228.098 7404 98
229.101 1420 18
230.077 624 8
240.0987 832 11
241.0848 644 8
244.0931 4548 60
245.0939 752 10
//
