ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00128
RECORD_TITLE: Flunarizine; LC-ESI-ITFT; MS2; HCD15; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Chiaia-Hernandez, A. C.; Schymanski, E. L.; Kumar, P.; Singer, H. P.; Hollender, J. Suspect and Nontarget Screening Approaches to Identify Organic Contaminant Records in Lake Sediments. Analytical and Bioanalytical Chemistry 2014, 406 (28), 7323–35. DOI:10.1007/s00216-014-8166-0
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source flunarizine_30102013_HCD15_pos.txt

CH$NAME: Flunarizine
CH$NAME: (E)-1-[Bis(p-fluorophenyl)-methyl]-4-cinnamylpiperazine
CH$NAME: 1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
CH$COMPOUND_CLASS: N/A; Environmental Compound
CH$FORMULA: C₂₆H₂₆F₂N₂
CH$EXACT_MASS: 404.20639
CH$SMILES: C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
CH$IUPAC: InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
CH$LINK: INCHIKEY SMANXXCATUTDDT-QPJJXVBHSA-N
CH$LINK: CHEMSPIDER 819216
CH$LINK: COMPTOX DTXSID6045616
CH$LINK: PUBCHEM CID:941361

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0-1 min, 90/10/0 at 1 min, 50/50/0 at 4 min, 0/100/0 at 18-22 min, 0/0/100 at 22.1-30 min, 95/5/0 at 30-38 min
AC$CHROMATOGRAPHY: FLOW_RATE 200-320 (0-1 min); 200 (1-38 min) ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.19 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 405.2135
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2135
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0udi-0090100000-cef5de63fdba54327f14
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0694 51060.3 7
  201.1386 222590.4 33
  203.0666 6824633.5 999
  385.2078 92059.3 13
  405.2135 1400405.4 205
//