ACCESSION: MSBNK-Eawag-EQ338309
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 180; 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 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
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