MassBank Record: EQ338309



 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338309
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-02t9-2900000000-accacd5fb57a217e9f2b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.63 51.023 C4H3+ 1 51.0229 0.46 53.0022 C3HO+ 1 53.0022 0.17 61.0073 C5H+ 1 61.0073 0.39 62.0151 C5H2+ 1 62.0151 0.62 63.023 C5H3+ 1 63.0229 0.69 65.0386 C5H5+ 1 65.0386 0.67 72.984 C3H2Cl+ 1 72.984 0.49 74.0151 C6H2+ 1 74.0151 -0.29 75.0229 C6H3+ 1 75.0229 -0.35 76.0307 C6H4+ 1 76.0308 -0.02 77.0386 C6H5+ 1 77.0386 0.43 78.0465 C6H6+ 1 78.0464 0.75 85.0073 C7H+ 1 85.0073 0.39 86.0151 C7H2+ 1 86.0151 -0.02 87.023 C7H3+ 1 87.0229 0.84 88.0308 C7H4+ 1 88.0308 0.55 89.0386 C7H5+ 1 89.0386 0.6 90.0465 C7H6+ 1 90.0464 0.98 91.0543 C7H7+ 1 91.0542 0.81 95.0493 C3H10ClN+ 1 95.0496 -3.88 96.9839 C5H2Cl+ 1 96.984 -0.15 98.0152 C8H2+ 1 98.0151 1.11 98.9997 C5H4Cl+ 1 98.9996 0.77 101.0386 C8H5+ 1 101.0386 0.53 102.0464 C8H6+ 1 102.0464 0.38 105.0449 C6H5N2+ 1 105.0447 1.67 113.0387 C9H5+ 1 113.0386 0.65 114.0465 C9H6+ 1 114.0464 1.13 115.0543 C9H7+ 1 115.0542 0.81 118.0413 C5H9ClN+ 1 118.0418 -3.84 119.0493 C5H10ClN+ 1 119.0496 -2.51 122.9996 C7H4Cl+ 1 122.9996 -0.12 125.0155 C7H6Cl+ 1 125.0153 1.57 125.0384 C10H5+ 1 125.0386 -1.09 126.0465 C10H6+ 1 126.0464 0.78 127.0543 C10H7+ 1 127.0542 0.66 128.0624 C10H8+ 1 128.0621 2.41 129.0446 C8H5N2+ 1 129.0447 -1.2 132.0572 C6H11ClN+ 1 132.0575 -2.22 136.0076 C8H5Cl+ 1 136.0074 1.03 137.0387 C11H5+ 1 137.0386 0.9 138.0465 C11H6+ 1 138.0464 1.07 139.0543 C11H7+ 1 139.0542 0.82 140.0621 C11H8+ 1 140.0621 0.63 145.0653 C7H12ClN+ 1 145.0653 -0.13 149.0155 C9H6Cl+ 1 149.0153 1.58 150.0466 C12H6+ 1 150.0464 1.32 151.0545 C12H7+ 1 151.0542 1.48 152.0623 C12H8+ 1 152.0621 1.76 155.0605 C10H7N2+ 1 155.0604 0.87 162.0465 C13H6+ 1 162.0464 0.85 163.0544 C13H7+ 1 163.0542 0.82 164.0622 C13H8+ 1 164.0621 0.66 165.07 C13H9+ 1 165.0699 0.75 168.0571 C9H11ClN+ 1 168.0575 -2.22 169.0649 C9H12ClN+ 1 169.0653 -2.42 196.0521 C10H11ClNO+ 1 196.0524 -1.52 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 50.0151 314506.4 6 51.023 218810.3 4 53.0022 329597.5 7 61.0073 694023.8 15 62.0151 2690894 59 63.023 9900294 219 65.0386 4804881.5 106 72.984 4762474 105 74.0151 1074723.8 23 75.0229 1575811.9 34 76.0307 576943.3 12 77.0386 199405.6 4 78.0465 81962.5 1 85.0073 88630.7 1 86.0151 1643826.5 36 87.023 3073303.5 68 88.0308 1037459 23 89.0386 11789879 261 90.0465 332749.8 7 91.0543 2432666.2 53 95.0493 368854.8 8 96.9839 169972.9 3 98.0152 635124.6 14 98.9997 1833864.1 40 101.0386 185227.1 4 102.0464 627994.9 13 105.0449 220122.5 4 113.0387 4566956.5 101 114.0465 1051470.2 23 115.0543 36300372 804 118.0413 89702.7 1 119.0493 49637.3 1 122.9996 316854.6 7 125.0155 76171.2 1 125.0384 91578 2 126.0465 2174804.5 48 127.0543 181437.6 4 128.0624 65272 1 129.0446 290526.5 6 132.0572 527951.4 11 136.0076 83720.7 1 137.0387 1243629 27 138.0465 1369843.5 30 139.0543 30116286 667 140.0621 536056.3 11 145.0653 70992.4 1 149.0155 516288 11 150.0466 1072180.9 23 151.0545 45156.4 1 152.0623 47587.9 1 155.0605 178454.3 3 162.0465 2043922.2 45 163.0544 45043968 998 164.0622 22635250 501 165.07 45053344 999 168.0571 8800634 195 169.0649 322076.7 7 196.0521 3415998 75 //