ACCESSION: MSBNK-Eawag-EQ347609
RECORD_TITLE: Chlorcyclizine; 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 3476
CH$NAME: Chlorcyclizine
CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21ClN2
CH$EXACT_MASS: 300.13933
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
CH$LINK: PUBCHEM
CID:2710
CH$LINK: INCHIKEY
WFNAKBGANONZEQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2609
CH$LINK: COMPTOX
DTXSID9048011
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1466
MS$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: splash10-02t9-2900000000-5462dc3ded9a8297443e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.55
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 0.06
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.1
72.9839 C3H2Cl+ 1 72.984 -0.33
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.89
76.0307 C6H4+ 1 76.0308 -0.55
77.0385 C6H5+ 1 77.0386 -0.73
86.0151 C7H2+ 1 86.0151 -0.48
87.0229 C7H3+ 1 87.0229 0.27
88.0308 C7H4+ 1 88.0308 0.32
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.26
98.0152 C8H2+ 1 98.0151 0.6
98.9996 C5H4Cl+ 1 98.9996 0.06
99.0229 C8H3+ 1 99.0229 -0.27
100.0307 C8H4+ 1 100.0308 -0.42
101.0387 C8H5+ 1 101.0386 1.42
102.0464 C8H6+ 1 102.0464 -0.31
105.0449 C6H5N2+ 1 105.0447 1.29
111.0228 C9H3+ 1 111.0229 -1.59
113.0386 C9H5+ 1 113.0386 -0.06
114.0464 C9H6+ 1 114.0464 0.25
115.0542 C9H7+ 1 115.0542 0.12
122.9994 C7H4Cl+ 1 122.9996 -1.58
125.0154 C7H6Cl+ 1 125.0153 1.09
125.0387 C10H5+ 1 125.0386 1.07
126.0464 C10H6+ 1 126.0464 0.07
127.0543 C10H7+ 1 127.0542 0.5
128.062 C10H8+ 1 128.0621 -0.56
129.0448 C8H5N2+ 1 129.0447 0.27
132.057 C6H11ClN+ 1 132.0575 -3.13
136.0075 C8H5Cl+ 1 136.0074 0.52
137.0386 C11H5+ 1 137.0386 0.39
138.0464 C11H6+ 1 138.0464 0.06
139.0542 C11H7+ 1 139.0542 0.17
140.062 C11H8+ 1 140.0621 -0.23
145.065 C7H12ClN+ 1 145.0653 -1.71
149.0154 C9H6Cl+ 1 149.0153 0.98
150.0464 C12H6+ 1 150.0464 0.19
151.054 C12H7+ 1 151.0542 -1.7
152.0624 C12H8+ 1 152.0621 2.16
155.0604 C10H7N2+ 1 155.0604 0.36
161.0386 C13H5+ 1 161.0386 0.21
162.0464 C13H6+ 1 162.0464 0.11
163.0542 C13H7+ 1 163.0542 0.14
164.062 C13H8+ 1 164.0621 -0.01
165.0699 C13H9+ 1 165.0699 0.14
168.057 C9H11ClN+ 1 168.0575 -2.94
169.0648 C9H12ClN+ 1 169.0653 -3.07
179.0606 C12H7N2+ 1 179.0604 1.04
194.0362 C10H9ClNO+ 2 194.0367 -2.88
196.0519 C10H11ClNO+ 2 196.0524 -2.23
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
50.0151 364040.7 4
51.0229 449134.9 5
53.0022 684295.1 7
61.0073 1468364.4 16
62.0151 5842941.5 65
63.0229 20286966 228
64.0307 119216.8 1
65.0386 10189676 114
72.9839 9960021 112
74.0151 2142129 24
75.0229 2725049 30
76.0307 1398233.2 15
77.0385 402389.8 4
86.0151 3260522.8 36
87.0229 6329157.5 71
88.0308 2494500.8 28
89.0386 22807612 256
90.0465 686824.8 7
91.0542 5045247.5 56
98.0152 1648518.1 18
98.9996 3442158.8 38
99.0229 1035424.7 11
100.0307 529593.1 5
101.0387 174212 1
102.0464 1274903.8 14
105.0449 288092.2 3
111.0228 690509.8 7
113.0386 9805685 110
114.0464 2201680 24
115.0542 71452928 804
122.9994 564803.2 6
125.0154 328486.4 3
125.0387 434618.5 4
126.0464 4468982.5 50
127.0543 381786.9 4
128.062 118140.1 1
129.0448 304935.1 3
132.057 985386.4 11
136.0075 299848.8 3
137.0386 2838478.5 31
138.0464 2669846.2 30
139.0542 60322660 679
140.062 996769.8 11
145.065 174742.6 1
149.0154 1006433.9 11
150.0464 1970314.5 22
151.054 162987.7 1
152.0624 133800.1 1
155.0604 470392.5 5
161.0386 718895.5 8
162.0464 3605834.5 40
163.0542 88707608 999
164.062 43950620 494
165.0699 87603176 986
168.057 18125446 204
169.0648 362392.3 4
179.0606 137528.3 1
194.0362 805404.6 9
196.0519 7321960 82
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