ACCESSION: MSBNK-Eawag_Additional_Specs-ET010005
RECORD_TITLE: CLC_301.1468_14.3; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 100
CH$NAME: CLC_301.1468_14.3
CH$NAME: Chlorcyclizine
CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C18H21ClN2
CH$EXACT_MASS: 300.1393
CH$SMILES: CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$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$LINK: CAS
82-93-9
CH$LINK: PUBCHEM
CID:2710
CH$LINK: INCHIKEY
WFNAKBGANONZEQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2609
CH$LINK: COMPTOX
DTXSID9048011
AC$INSTRUMENT: Q Exactive 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 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.1468
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$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-014i-0900000000-300ed2322e3d24ba24cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.9
70.0653 C4H8N+ 1 70.0651 2.63
98.9996 C5H4Cl+ 1 98.9996 0.06
115.0542 C9H7+ 1 115.0542 -0.67
139.0538 C11H7+ 1 139.0542 -2.78
149.0151 C9H6Cl+ 1 149.0153 -1.37
152.0619 C12H8+ 1 152.0621 -0.73
163.055 C13H7+ 1 163.0542 4.56
164.0621 C13H8+ 1 164.0621 0.36
165.0702 C13H9+ 1 165.0699 1.66
166.0775 C13H10+ 1 166.0777 -1.27
183.0807 C10H14ClN+ 1 183.0809 -0.98
193.0762 C13H9N2+ 1 193.076 1.06
199.031 C13H8Cl+ 1 199.0309 0.48
201.0467 C13H10Cl+ 1 201.0466 0.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
65.0388 65355.7 1
70.0653 70370.1 1
98.9996 137511.3 2
115.0542 435320.1 7
139.0538 360116.3 6
149.0151 88599 1
152.0619 64516.7 1
163.055 221627.3 3
164.0621 875799.9 15
165.0702 57875252 999
166.0775 22575094 389
183.0807 138895.7 2
193.0762 99050.5 1
199.031 1034928.3 17
201.0467 259267.7 4
//
