ACCESSION: MSBNK-Athens_Univ-AU274005
RECORD_TITLE: Fluvoxamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.095 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$FOCUSED_ION: BASE_PEAK 319.1631
MS$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: splash10-001j-0910000000-8dadc5d5b3d3577b7dcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 3 115.0542 -4.18
116.0583 C4H8N2O2+ 2 116.058 2.2
117.0552 C8H7N+ 1 117.0573 -18.37
125.0198 C7H3F2+ 2 125.0197 0.75
127.0336 C7H5F2+ 3 127.0354 -13.86
128.06 C5H8N2O2+ 3 128.058 15.69
129.0561 C9H7N+ 2 129.0573 -9.22
129.0692 C10H9+ 3 129.0699 -5.17
130.0641 C9H8N+ 2 130.0651 -8.2
131.0709 C9H9N+ 3 131.073 -15.79
132.0778 C8[13]CH9N+ 1 132.0769 7.2
133.0434 C9H6F+ 3 133.0448 -10.56
134.0437 C2H7F3NO2+ 2 134.0423 10.41
135.0465 C8H6FN+ 3 135.0479 -10.41
140.0485 C10H6N+ 3 140.0495 -7.16
141.0682 C11H9+ 3 141.0699 -12.11
142.0762 C11H10+ 3 142.0777 -10.64
143.0275 C10H4F+ 4 143.0292 -11.55
143.0713 C10H9N+ 3 143.073 -11.31
144.0783 C10H10N+ 3 144.0808 -16.84
145.0249 C9H5O2+ 3 145.0284 -24.34
146.028 C8H3FN2+ 3 146.0275 3.84
147.0332 C7[13]C2H5O2+ 1 147.0357 -17.06
148.0532 C9H8O2+ 3 148.0519 9.17
151.034 C9H5F2+ 4 151.0354 -9.37
152.0305 C8H4F2N+ 3 152.0306 -0.65
152.0371 C10H4N2+ 3 152.0369 1.26
153.0489 C4H7F2N2O2+ 4 153.047 12.55
154.0469 C5H7F3NO+ 2 154.0474 -3.36
155.0247 C6H4FN2O2+ 2 155.0251 -2.85
155.0582 C10H7N2+ 3 155.0604 -13.84
156.0795 C11H10N+ 4 156.0808 -7.86
157.0863 C11H11N+ 3 157.0886 -14.8
158.039 C10H5FN+ 4 158.0401 -6.37
158.0577 C10H8NO+ 4 158.06 -15
158.0704 C11H10O+ 2 158.0726 -13.72
158.0936 C6H13F3O+ 4 158.0913 14.68
159.0407 C8H6F3+ 3 159.0416 -5.74
159.0581 C6H8FN2O2+ 4 159.0564 10.72
160.0538 C10H8O2+ 3 160.0519 11.7
161.0422 C7H7F2O2+ 4 161.0409 8.52
161.0584 C8H8F3+ 2 161.0573 7.36
163.0363 C7H6F3O+ 2 163.0365 -1.14
164.0417 C10H6F2+ 4 164.0432 -8.92
165.0492 C10H7F2+ 4 165.051 -11.02
166.0452 C9H6F2N+ 4 166.0463 -6.35
171.0406 C9H6F3+ 4 171.0416 -5.94
171.059 C12H8F+ 5 171.0605 -8.48
172.0356 C8H5F3N+ 4 172.0369 -7.57
173.0311 C7H4F3N2+ 4 173.0321 -5.93
173.0533 C4H8F3N2O2+ 4 173.0532 0.31
174.0348 C6[13]CH4F3N2+ 1 174.036 -6.83
174.0515 C8H8F2O2+ 4 174.0487 16.13
175.0523 C7[13]CH8F2O2+ 1 175.0526 -1.62
177.0505 C11H7F2+ 3 177.051 -3.09
178.0461 C10H6F2N+ 3 178.0463 -1.08
178.066 C10H9FNO+ 3 178.0663 -1.58
179.0528 C10H7F2N+ 4 179.0541 -7.48
180.0606 C10H8F2N+ 4 180.0619 -7.18
181.0643 C9[13]CH8F2N+ 1 181.0658 -8.62
182.0359 C12H6O2+ 3 182.0362 -2.04
183.0404 C10H6F3+ 4 183.0416 -6.35
184.0432 C9[13]CH6F3+ 1 184.0455 -12.5
185.0432 C9H6F3N+ 5 185.0447 -8.07
186.0501 C9H8F2O2+ 4 186.0487 7.71
186.0708 C12H9FN+ 4 186.0714 -3.15
187.0211 C11H3F2N+ 4 187.0228 -9.38
187.0583 C9H9F2O2+ 5 187.0565 9.64
188.042 C12H6F2+ 4 188.0432 -6.16
188.0669 C9H9F3N+ 4 188.0682 -6.54
189.052 C9H8F3O+ 2 189.0522 -0.91
190.0465 C11H7FO2+ 3 190.0425 21.41
191.0425 C10[13]CH7FO2+ 1 191.0464 -20.35
191.0475 C10[13]CH7FO2+ 1 191.0464 6.01
191.0658 C12H9F2+ 4 191.0667 -4.69
192.0623 C11H8F2N+ 3 192.0619 1.81
192.0691 C10H9FN2O+ 3 192.0693 -1.15
195.0415 C11H6F3+ 3 195.0416 -0.57
196.0489 C11H7F3+ 4 196.0494 -2.54
198.0514 C10H7F3N+ 4 198.0525 -5.44
199.0567 C9[13]CH7F3N+ 1 199.0564 1.63
199.0733 C11H10F3+ 3 199.0729 2.16
200.0669 C13H9FO+ 4 200.0632 18.51
201.0698 C12[13]CH9FO+ 1 201.0671 13.42
202.0435 C12H7FO2+ 4 202.0425 5.19
202.0733 C11[13]C2H9FO+ 1 202.0705 14.21
204.0605 C12H8F2N+ 4 204.0619 -7.02
209.056 C12H8F3+ 5 209.0573 -6.13
210.0621 C7H9F3N2O2+ 4 210.0611 5.09
211.0598 C11H8F3N+ 4 211.0603 -2.76
212.065 C11H9F3N+ 3 212.0682 -14.99
213.0704 C10[13]CH9F3N+ 1 213.0721 -7.68
214.0817 C11H12F2O2+ 4 214.08 7.91
224.0674 C12H9F3N+ 4 224.0682 -3.29
225.076 C12H10F3N+ 4 225.076 0.27
226.0825 C12H11F3N+ 4 226.0838 -5.79
227.0864 C11[13]CH11F3N+ 1 227.0877 -5.91
228.0997 C12H13F3N+ 4 228.0995 1.18
244.0936 C15H12F2N+ 3 244.0932 1.35
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
115.0537 1300 24
116.0583 388 7
117.0552 396 7
125.0198 1324 25
127.0336 1204 22
128.06 628 11
129.0561 392 7
129.0692 652 12
130.0641 52508 999
131.0709 20984 399
132.0778 3004 57
133.0434 5952 113
134.0437 516 9
135.0465 724 13
140.0485 980 18
141.0682 2152 40
142.0762 1996 37
143.0275 460 8
143.0713 1912 36
144.0783 628 11
145.0249 38828 738
146.028 3444 65
147.0332 336 6
148.0532 320 6
151.034 3256 61
152.0305 436 8
152.0371 668 12
153.0489 2408 45
154.0469 504 9
155.0247 480 9
155.0582 472 8
156.0795 2176 41
157.0863 1608 30
158.039 320 6
158.0577 356 6
158.0704 356 6
158.0936 1040 19
159.0407 6384 121
159.0581 820 15
160.0538 4316 82
161.0422 332 6
161.0584 1112 21
163.0363 708 13
164.0417 1412 26
165.0492 2908 55
166.0452 952 18
171.0406 4560 86
171.059 664 12
172.0356 17116 325
173.0311 7364 140
173.0533 1216 23
174.0348 584 11
174.0515 2944 56
175.0523 380 7
177.0505 1252 23
178.0461 976 18
178.066 304 5
179.0528 5124 97
180.0606 27380 520
181.0643 3172 60
182.0359 932 17
183.0404 8984 170
184.0432 1560 29
185.0432 13464 256
186.0501 4040 76
186.0708 580 11
187.0211 1080 20
187.0583 1128 21
188.042 328 6
188.0669 1364 25
189.052 724 13
190.0465 2580 49
191.0425 336 6
191.0475 384 7
191.0658 1876 35
192.0623 516 9
192.0691 472 8
195.0415 364 6
196.0489 952 18
198.0514 16704 317
199.0567 2576 49
199.0733 512 9
200.0669 30632 582
201.0698 3760 71
202.0435 312 5
202.0733 380 7
204.0605 792 15
209.056 1448 27
210.0621 432 8
211.0598 6284 119
212.065 2596 49
213.0704 492 9
214.0817 816 15
224.0674 1976 37
225.076 664 12
226.0825 3948 75
227.0864 624 11
228.0997 1108 21
244.0936 472 8
//
