ACCESSION: MSBNK-Eawag-EQ347004
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0udi-0900000000-ad1fd3e3467de5b80b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.61
68.0494 C4H6N+ 1 68.0495 -1.26
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -1.42
77.0384 C6H5+ 1 77.0386 -1.9
91.0542 C7H7+ 1 91.0542 -0.4
92.062 C7H8+ 1 92.0621 -0.67
104.0493 C7H6N+ 1 104.0495 -1.88
106.0651 C7H8N+ 1 106.0651 -0.62
117.0573 C8H7N+ 1 117.0573 -0.09
118.0651 C8H8N+ 1 118.0651 -0.39
119.0729 C8H9N+ 1 119.073 -0.17
120.0807 C8H10N+ 1 120.0808 -0.46
126.0103 C6H5ClN+ 1 126.0105 -1.37
127.0184 C6H6ClN+ 1 127.0183 0.8
128.0262 C6H7ClN+ 1 128.0262 0.6
132.0808 C9H10N+ 1 132.0808 0.41
138.0104 C7H5ClN+ 1 138.0105 -0.75
140.0261 C7H7ClN+ 1 140.0262 -0.6
152.0263 C8H7ClN+ 1 152.0262 0.64
154.0417 C8H9ClN+ 1 154.0418 -0.61
161.1072 C10H13N2+ 1 161.1073 -0.71
162.115 C10H14N2+ 1 162.1151 -1.05
166.0418 C9H9ClN+ 1 166.0418 0.1
167.0369 C8H8ClN2+ 1 167.0371 -0.85
168.0448 C8H9ClN2+ 1 168.0449 -0.7
168.0571 C9H11ClN+ 1 168.0575 -1.92
180.0577 C10H11ClN+ 1 180.0575 1.2
195.0683 C10H12ClN2+ 1 195.0684 -0.27
197.084 C10H14ClN2+ 1 197.084 -0.22
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0495 7864907 8
58.0651 6495996.5 7
68.0494 2253673.2 2
70.0651 54719404 60
71.0729 2165406.8 2
77.0384 1329186.2 1
91.0542 12607257 13
92.062 3856371.8 4
104.0493 1228894.5 1
106.0651 1026656.2 1
117.0573 7334260 8
118.0651 127506856 140
119.0729 318146368 349
120.0807 14258459 15
126.0103 3643708 4
127.0184 3552047.5 3
128.0262 1486871 1
132.0808 1145588.6 1
138.0104 5151968.5 5
140.0261 31258918 34
152.0263 4525264 4
154.0417 909638976 999
161.1072 2454296.5 2
162.115 6127491 6
166.0418 8287599.5 9
167.0369 2287412.2 2
168.0448 1298878.9 1
168.0571 1632097.6 1
180.0577 1924326.5 2
195.0683 32053534 35
197.084 170678512 187
//
