ACCESSION: MSBNK-CASMI_2016-SM851903
RECORD_TITLE: Fluvoxamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8519

CH$NAME: Fluvoxamine
CH$NAME: 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁F₃N₂O₂
CH$EXACT_MASS: 318.15551
CH$SMILES: COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
CH$LINK: CAS 3481-84-3
CH$LINK: CHEBI 5138
CH$LINK: KEGG C07571
CH$LINK: PUBCHEM CID:5324346
CH$LINK: INCHIKEY CJOFXWAVKWHTFT-XSFVSMFZSA-N
CH$LINK: CHEMSPIDER 4481878
CH$LINK: COMPTOX DTXSID2044002

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.085 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.1624
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-9033000000-d6a8b06f446107932c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.07
  53.0388 C4H5+ 1 53.0386 4.41
  55.0544 C4H7+ 1 55.0542 3.81
  56.0258 C3H4O+ 1 56.0257 2.81
  57.0701 C4H9+ 1 57.0699 3.15
  60.0445 C2H6NO+ 1 60.0444 2.09
  62.0602 C2H8NO+ 1 62.06 2.27
  71.0492 C4H7O+ 1 71.0491 0.88
  87.0804 C5H11O+ 1 87.0804 0.05
  114.0913 C6H12NO+ 1 114.0913 -0.54
  130.0651 C9H8N+ 1 130.0651 -0.42
  131.073 C9H9N+ 1 131.073 0.04
  159.0416 C8H6F3+ 1 159.0416 0.2
  165.0512 C10H7F2+ 1 165.051 1.2
  171.0413 C9H6F3+ 1 171.0416 -2.07
  172.0368 C8H5F3N+ 1 172.0369 -0.51
  174.0529 C8H7F3N+ 1 174.0525 2.08
  180.0619 C10H8F2N+ 1 180.0619 -0.2
  183.042 C10H6F3+ 1 183.0416 1.96
  185.0573 C10H8F3+ 1 185.0573 0.25
  191.0661 C12H9F2+ 1 191.0667 -2.8
  198.0526 C10H7F3N+ 1 198.0525 0.57
  199.0604 C10H8F3N+ 1 199.0603 0.13
  199.0729 C11H10F3+ 1 199.0729 -0.19
  200.0682 C10H9F3N+ 1 200.0682 0.15
  209.0571 C12H8F3+ 1 209.0573 -0.56
  211.06 C11H8F3N+ 1 211.0603 -1.5
  212.0683 C11H9F3N+ 1 212.0682 0.83
  214.0839 C11H11F3N+ 1 214.0838 0.59
  224.0683 C12H9F3N+ 1 224.0682 0.52
  226.0838 C12H11F3N+ 1 226.0838 0.09
  227.0914 C12H12F3N+ 1 227.0916 -1.23
  228.0994 C12H13F3N+ 1 228.0995 -0.2
  240.099 C13H13F3N+ 1 240.0995 -1.82
  242.0794 C12H11F3NO+ 1 242.0787 2.63
  242.0912 C13H13F3O+ 1 242.0913 -0.53
  244.0944 C12H13F3NO+ 2 244.0944 0.22
  258.1102 C13H15F3NO+ 1 258.11 0.51
  259.118 C13H16F3NO+ 1 259.1179 0.58
  260.1258 C13H17F3NO+ 1 260.1257 0.31
  270.11 C14H15F3NO+ 1 270.11 -0.18
  272.126 C14H17F3NO+ 1 272.1257 1.32
  276.121 C13H17F3NO2+ 1 276.1206 1.63
  302.1366 C15H19F3NO2+ 1 302.1362 1.11
  319.1629 C15H22F3N2O2+ 1 319.1628 0.49
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0024 641755.4 2
  53.0388 1559603.8 6
  55.0544 6106553.5 26
  56.0258 1539743.8 6
  57.0701 3167426.8 13
  60.0445 804330.1 3
  62.0602 6908822.5 30
  71.0492 227681200 999
  87.0804 23275036 102
  114.0913 312861.1 1
  130.0651 1446010.5 6
  131.073 3268490.2 14
  159.0416 687112.3 3
  165.0512 254526 1
  171.0413 278464.3 1
  172.0368 3067561.8 13
  174.0529 291890 1
  180.0619 2915341.8 12
  183.042 642061.1 2
  185.0573 834817.6 3
  191.0661 243809.7 1
  198.0526 1502341.8 6
  199.0604 260637.7 1
  199.0729 612328.5 2
  200.0682 22144766 97
  209.0571 620809.9 2
  211.06 617588.2 2
  212.0683 560689.6 2
  214.0839 309403.6 1
  224.0683 848013.4 3
  226.0838 12909246 56
  227.0914 623097.5 2
  228.0994 11472534 50
  240.099 359298.7 1
  242.0794 232170.7 1
  242.0912 961491.2 4
  244.0944 5230878 22
  258.1102 29380400 128
  259.118 15128197 66
  260.1258 15149279 66
  270.11 791060.7 3
  272.126 264553.8 1
  276.121 674308 2
  302.1366 2084446.6 9
  319.1629 90218656 395
//