ACCESSION: MSBNK-Eawag-EQ347003
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 45; 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 3470
CH$NAME: ortho-Chlorophenylpiperazine
CH$NAME: 1-(2-Chlorophenyl)piperazine
CH$NAME: 1-(2-chlorophenyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13ClN2
CH$EXACT_MASS: 196.07673
CH$SMILES: c1ccc(c(c1)N2CCNCC2)Cl
CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
CH$LINK: CAS
39512-50-0
CH$LINK: PUBCHEM
CID:415628
CH$LINK: INCHIKEY
PWZDJIUQHUGFRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
367977
CH$LINK: COMPTOX
DTXSID2057734
AC$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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0839
MS$FOCUSED_ION: PRECURSOR_M/Z 197.084
MS$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: splash10-0f6t-0900000000-9da919f600e9e34175fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.88
58.0651 C3H8N+ 1 58.0651 -0.79
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -0.57
77.0384 C6H5+ 1 77.0386 -1.77
91.054 C7H7+ 1 91.0542 -2.82
117.0573 C8H7N+ 1 117.0573 -0.01
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 -0.01
120.0807 C8H10N+ 1 120.0808 -1.05
126.0104 C6H5ClN+ 1 126.0105 -0.74
127.0182 C6H6ClN+ 1 127.0183 -1.01
138.0103 C7H5ClN+ 1 138.0105 -1.76
140.026 C7H7ClN+ 1 140.0262 -1.02
152.0263 C8H7ClN+ 1 152.0262 0.83
154.0417 C8H9ClN+ 1 154.0418 -0.61
161.1071 C10H13N2+ 1 161.1073 -1.58
162.1151 C10H14N2+ 1 162.1151 -0.55
166.0419 C9H9ClN+ 1 166.0418 0.82
167.0368 C8H8ClN2+ 1 167.0371 -1.69
168.0448 C8H9ClN2+ 1 168.0449 -0.28
168.0572 C9H11ClN+ 1 168.0575 -1.27
180.0578 C10H11ClN+ 1 180.0575 2.15
195.0684 C10H12ClN2+ 1 195.0684 0.14
197.0839 C10H14ClN2+ 1 197.084 -0.47
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0494 2887839.5 3
58.0651 3630092.5 4
70.0651 42401664 51
71.0729 1340954.8 1
77.0384 1283528.2 1
91.054 1511080.9 1
117.0573 2117628.2 2
118.0651 27116096 32
119.073 102301880 124
120.0807 4907678 5
126.0104 917716.6 1
127.0182 1073076.8 1
138.0103 1754077.6 2
140.026 9563263 11
152.0263 6039343 7
154.0417 767539072 931
161.1071 3465599.8 4
162.1151 9362207 11
166.0419 2435400 2
167.0368 859060.6 1
168.0448 910251.7 1
168.0572 919805.3 1
180.0578 1884732.5 2
195.0684 41574968 50
197.0839 823371904 999
//
