ACCESSION: MSBNK-Eawag-EQ347607
RECORD_TITLE: Chlorcyclizine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$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: splash10-014i-0900000000-3c7d8992d76da5c7bd63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.32
65.0386 C5H5+ 1 65.0386 0.05
72.9839 C3H2Cl+ 1 72.984 -0.47
89.0386 C7H5+ 1 89.0386 -0.3
91.0542 C7H7+ 1 91.0542 -0.84
98.9996 C5H4Cl+ 1 98.9996 0.16
115.0542 C9H7+ 1 115.0542 0.12
125.0152 C7H6Cl+ 1 125.0153 -0.11
126.0464 C10H6+ 1 126.0464 0.15
136.0073 C8H5Cl+ 1 136.0074 -0.73
139.0542 C11H7+ 1 139.0542 0.17
140.062 C11H8+ 1 140.0621 -0.44
149.0154 C9H6Cl+ 1 149.0153 0.98
152.0619 C12H8+ 1 152.0621 -0.93
163.0543 C13H7+ 1 163.0542 0.33
164.0621 C13H8+ 1 164.0621 0.29
165.0699 C13H9+ 1 165.0699 0.02
166.0777 C13H10+ 1 166.0777 -0.01
168.0569 C9H11ClN+ 1 168.0575 -3.29
186.0229 C12H7Cl+ 1 186.0231 -0.86
196.0519 C10H11ClNO+ 2 196.0524 -2.54
199.0309 C13H8Cl+ 1 199.0309 0.23
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
63.0228 1462830.5 3
65.0386 2838688 6
72.9839 2118922.5 4
89.0386 1007094.2 2
91.0542 726399.5 1
98.9996 4498127 9
115.0542 14596422 31
125.0152 496486.9 1
126.0464 533846.4 1
136.0073 825093.5 1
139.0542 13001892 28
140.062 630877.6 1
149.0154 2897755.5 6
152.0619 1010722.6 2
163.0543 9776197 21
164.0621 24104268 51
165.0699 463222496 999
166.0777 14453112 31
168.0569 8571934 18
186.0229 511089.5 1
196.0519 3435254.2 7
199.0309 3389213 7
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