ACCESSION: MSBNK-Eawag-EQ338308
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 150; 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 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
//
