MassBank Record: EQ338308



 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338308
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3383

CH$NAME: 1-[(4-Chlorophenyl)phenylmethyl]piperazine CH$NAME: Norchlorcyclizine CH$NAME: 1-(4-Chlorobenzhydryl) piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19ClN2 CH$EXACT_MASS: 286.12368 CH$SMILES: C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 CH$LINK: CAS 303-26-4 CH$LINK: PUBCHEM 9340 CH$LINK: INCHIKEY UZKBSZSTDQSMDR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8976
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.1308 MS$FOCUSED_ION: PRECURSOR_M/Z 287.131 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 1.9.6
PK$SPLASH: splash10-014i-0900000000-2d82fc000bff4069da82 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.02 62.0151 C5H2+ 1 62.0151 -0.19 63.0229 C5H3+ 1 63.0229 -0.1 65.0386 C5H5+ 1 65.0386 0.36 72.984 C3H2Cl+ 1 72.984 0.35 74.015 C6H2+ 1 74.0151 -0.97 75.0229 C6H3+ 1 75.0229 -1.02 76.0307 C6H4+ 1 76.0308 -0.94 86.0151 C7H2+ 1 86.0151 -0.02 87.0229 C7H3+ 1 87.0229 0.27 88.0308 C7H4+ 1 88.0308 0.44 89.0386 C7H5+ 1 89.0386 0.26 90.0465 C7H6+ 1 90.0464 0.65 91.0543 C7H7+ 1 91.0542 0.7 98.9996 C5H4Cl+ 1 98.9996 0.36 102.0464 C8H6+ 1 102.0464 -0.21 113.0386 C9H5+ 1 113.0386 0.03 114.0465 C9H6+ 1 114.0464 0.51 115.0543 C9H7+ 1 115.0542 0.72 118.0414 C5H9ClN+ 1 118.0418 -3.33 122.9996 C7H4Cl+ 1 122.9996 0.05 125.0154 C7H6Cl+ 1 125.0153 1.49 126.0465 C10H6+ 1 126.0464 0.62 127.0543 C10H7+ 1 127.0542 0.89 128.0621 C10H8+ 1 128.0621 0.38 132.0571 C6H11ClN+ 1 132.0575 -2.75 136.0075 C8H5Cl+ 1 136.0074 0.81 137.0386 C11H5+ 1 137.0386 -0.12 138.0464 C11H6+ 1 138.0464 0.35 139.0543 C11H7+ 1 139.0542 0.6 140.0621 C11H8+ 1 140.0621 0.42 149.0154 C9H6Cl+ 1 149.0153 1.04 150.0464 C12H6+ 1 150.0464 0.19 152.0618 C12H8+ 1 152.0621 -1.46 155.0606 C10H7N2+ 1 155.0604 1.52 162.0464 C13H6+ 1 162.0464 0.24 163.0544 C13H7+ 1 163.0542 0.88 164.0622 C13H8+ 1 164.0621 0.66 165.07 C13H9+ 1 165.0699 0.5 166.0778 C13H10+ 1 166.0777 0.71 168.057 C9H11ClN+ 1 168.0575 -2.64 169.0646 C9H12ClN+ 1 169.0653 -3.89 196.052 C10H11ClNO+ 2 196.0524 -1.88 199.0311 C13H8Cl+ 1 199.0309 1.18 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 53.0022 196844.9 1 62.0151 626862 3 63.0229 3327515 21 65.0386 2578732.5 16 72.984 3408727 21 74.015 183818.2 1 75.0229 544460.7 3 76.0307 162583.1 1 86.0151 266737.4 1 87.0229 944800.2 6 88.0308 406899.2 2 89.0386 3810334 24 90.0465 348777.3 2 91.0543 1565180.5 9 98.9996 2786760.5 17 102.0464 497949.8 3 113.0386 1717332.4 10 114.0465 918519.7 5 115.0543 25286918 160 118.0414 171292.8 1 122.9996 337900 2 125.0154 292944.8 1 126.0465 1546264.2 9 127.0543 251280.2 1 128.0621 209804.6 1 132.0571 518410.7 3 136.0075 498422 3 137.0386 358531.5 2 138.0464 555312.9 3 139.0543 22020860 140 140.0621 683760.4 4 149.0154 1558570.4 9 150.0464 665865.4 4 152.0618 327684.9 2 155.0606 202121 1 162.0464 432291.8 2 163.0544 22980206 146 164.0622 28106022 178 165.07 156928592 999 166.0778 247134.1 1 168.057 10676297 67 169.0646 508275.3 3 196.052 3644817.5 23 199.0311 511621.9 3 //