ACCESSION: MSBNK-Eawag-EQ338307
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CID:9340
CH$LINK: INCHIKEY
UZKBSZSTDQSMDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8976
CH$LINK: COMPTOX
DTXSID00891490
AC$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 120 (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-0900000000-3a4bfb89a82cb2f77c73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 0.36
72.9839 C3H2Cl+ 1 72.984 -0.33
89.0386 C7H5+ 1 89.0386 0.6
91.0542 C7H7+ 1 91.0542 0.26
98.9996 C5H4Cl+ 1 98.9996 0.26
114.0465 C9H6+ 1 114.0464 0.86
115.0543 C9H7+ 1 115.0542 0.72
125.0153 C7H6Cl+ 1 125.0153 0.61
126.0465 C10H6+ 1 126.0464 0.46
136.0073 C8H5Cl+ 1 136.0074 -0.95
139.0543 C11H7+ 1 139.0542 0.53
140.0619 C11H8+ 1 140.0621 -0.87
149.0155 C9H6Cl+ 1 149.0153 1.38
152.0618 C12H8+ 1 152.0621 -1.33
162.0229 C10H7Cl+ 1 162.0231 -0.86
163.0544 C13H7+ 1 163.0542 0.82
164.0622 C13H8+ 1 164.0621 0.72
165.0699 C13H9+ 1 165.0699 0.38
166.0778 C13H10+ 1 166.0777 0.35
168.057 C9H11ClN+ 1 168.0575 -2.82
196.0519 C10H11ClNO+ 2 196.0524 -2.34
199.0311 C13H8Cl+ 1 199.0309 0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.0228 691574.8 2
65.0386 1584229.9 6
72.9839 1010037.8 4
89.0386 666982.1 2
91.0542 383492.6 1
98.9996 2237571 8
114.0465 320723.3 1
115.0543 7391138.5 29
125.0153 269432.1 1
126.0465 297303 1
136.0073 377873.1 1
139.0543 6660561 26
140.0619 470857.4 1
149.0155 1610149.4 6
152.0618 452705.2 1
162.0229 286817.7 1
163.0544 5327391.5 21
164.0622 12682348 50
165.0699 250025584 999
166.0778 7761451 31
168.057 4524970.5 18
196.0519 1495363.4 5
199.0311 2472911.2 9
//
