ACCESSION: MSBNK-CASMI_2016-SM855502
RECORD_TITLE: Paroxetine; 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 8555

CH$NAME: Paroxetine
CH$NAME: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀FNO₃
CH$EXACT_MASS: 329.14272
CH$SMILES: Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
CH$LINK: CAS 61869-08-7
CH$LINK: CHEBI 7936
CH$LINK: KEGG C07415
CH$LINK: PUBCHEM CID:43815
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-YOEHRIQHSA-N
CH$LINK: CHEMSPIDER 39888
CH$LINK: COMPTOX DTXSID3023425

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 8.722 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
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$SPLASH: splash10-001i-2409000000-077fb077fbf0e4210f51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.39
  57.0575 C3H7N+ 1 57.0573 3.33
  58.0653 C3H8N+ 1 58.0651 3.02
  65.0387 C5H5+ 1 65.0386 1.8
  68.0496 C4H6N+ 1 68.0495 1.16
  70.0652 C4H8N+ 1 70.0651 0.94
  71.073 C4H9N+ 1 71.073 0.26
  82.0651 C5H8N+ 1 82.0651 -0.13
  83.0729 C5H9N+ 1 83.073 -0.09
  84.0808 C5H10N+ 1 84.0808 -0.06
  86.06 C4H8NO+ 1 86.06 -0.32
  93.0334 C6H5O+ 1 93.0335 -0.93
  96.0807 C6H10N+ 1 96.0808 -0.66
  97.0886 C6H11N+ 1 97.0886 -0.34
  103.0542 C8H7+ 1 103.0542 -0.54
  109.0284 C6H5O2+ 1 109.0284 -0.07
  109.0448 C7H6F+ 1 109.0448 -0.03
  111.0441 C6H7O2+ 1 111.0441 0.36
  123.0441 C7H7O2+ 1 123.0441 0.13
  123.0605 C8H8F+ 1 123.0605 0.1
  135.0439 C8H7O2+ 1 135.0441 -1.38
  135.0604 C9H8F+ 1 135.0605 -0.33
  136.0682 C9H9F+ 1 136.0683 -0.37
  137.076 C9H10F+ 1 137.0761 -0.71
  138.0714 C8H9FN+ 1 138.0714 0.37
  139.0389 C7H7O3+ 1 139.039 -0.85
  147.0604 C10H8F+ 1 147.0605 -0.33
  148.0682 C10H9F+ 1 148.0683 -0.69
  149.0761 C10H10F+ 1 149.0761 -0.04
  150.0714 C9H9FN+ 1 150.0714 0.32
  151.039 C8H7O3+ 1 151.039 0.06
  161.0596 C10H9O2+ 1 161.0597 -0.44
  161.0761 C11H10F+ 1 161.0761 -0.23
  163.0917 C11H12F+ 1 163.0918 -0.37
  164.087 C10H11FN+ 1 164.087 0.23
  175.092 C12H12F+ 1 175.0918 1.12
  176.0996 C12H13F+ 1 176.0996 -0.08
  178.1027 C11H13FN+ 1 178.1027 0.15
  190.1028 C12H13FN+ 1 190.1027 0.52
  192.1183 C12H15FN+ 1 192.1183 -0.24
  193.1262 C12H16FN+ 1 193.1261 0.41
  208.1135 C12H15FNO+ 1 208.1132 1.32
  313.1232 C19H18FO3+ 1 313.1234 -0.8
  330.1501 C19H21FNO3+ 1 330.15 0.17
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.0497 3688312.2 12
  57.0575 1116750.1 3
  58.0653 627647.5 2
  65.0387 345434 1
  68.0496 2929305.5 9
  70.0652 66370896 223
  71.073 1081453.5 3
  82.0651 2528930.5 8
  83.0729 809412.5 2
  84.0808 1711537.5 5
  86.06 1317070 4
  93.0334 887751.7 2
  96.0807 925232.4 3
  97.0886 3262579 11
  103.0542 425553.7 1
  109.0284 913212.2 3
  109.0448 7033228 23
  111.0441 571439.9 1
  123.0441 5344768 18
  123.0605 10215194 34
  135.0439 461035.2 1
  135.0604 5620523 18
  136.0682 1791674.1 6
  137.076 1852716.9 6
  138.0714 1308421.9 4
  139.0389 1218478 4
  147.0604 1909913.1 6
  148.0682 1108523.4 3
  149.0761 1063411.2 3
  150.0714 1980890.6 6
  151.039 12758068 43
  161.0596 517770.2 1
  161.0761 3650427 12
  163.0917 7654338.5 25
  164.087 1974734.6 6
  175.092 974246.8 3
  176.0996 2058807 6
  178.1027 7164174 24
  190.1028 934383.9 3
  192.1183 54614168 184
  193.1262 2887296.5 9
  208.1135 908573.1 3
  313.1232 1485431.4 5
  330.1501 296110688 999
//