ACCESSION: MSBNK-Eawag-EQ347005
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0gb9-0900000000-be57cb17a605ddcfd55b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.27
65.0384 C5H5+ 1 65.0386 -2.1
68.0495 C4H6N+ 1 68.0495 0.06
70.0651 C4H8N+ 1 70.0651 -0.51
71.0729 C4H9N+ 1 71.073 -0.15
77.0384 C6H5+ 1 77.0386 -2.29
90.0339 C6H4N+ 1 90.0338 0.27
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 0.05
92.062 C7H8+ 1 92.0621 -0.24
93.0573 C6H7N+ 1 93.0573 0.32
95.0491 C6H7O+ 1 95.0491 -0.01
98.9995 C5H4Cl+ 1 98.9996 -0.55
104.0494 C7H6N+ 1 104.0495 -0.63
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 0.18
106.065 C7H8N+ 1 106.0651 -0.9
112.0075 C6H5Cl+ 1 112.0074 0.36
117.0573 C8H7N+ 1 117.0573 -0.09
118.0651 C8H8N+ 1 118.0651 -0.3
119.0729 C8H9N+ 1 119.073 -0.26
120.0807 C8H10N+ 1 120.0808 -0.46
126.0105 C6H5ClN+ 1 126.0105 -0.42
127.0183 C6H6ClN+ 1 127.0183 -0.07
128.0262 C6H7ClN+ 1 128.0262 0.29
132.0681 C8H8N2+ 1 132.0682 -0.6
132.081 C9H10N+ 1 132.0808 1.7
137.0154 C8H6Cl+ 1 137.0153 1.28
138.0105 C7H5ClN+ 1 138.0105 -0.24
139.0056 C6H4ClN2+ 1 139.0058 -0.95
140.0261 C7H7ClN+ 1 140.0262 -0.31
152.0263 C8H7ClN+ 1 152.0262 1.1
154.0417 C8H9ClN+ 1 154.0418 -0.41
162.1151 C10H14N2+ 1 162.1151 -0.31
166.0418 C9H9ClN+ 1 166.0418 -0.08
167.0369 C8H8ClN2+ 1 167.0371 -0.67
168.0573 C9H11ClN+ 1 168.0575 -1.21
195.0683 C10H12ClN2+ 1 195.0684 -0.12
197.084 C10H14ClN2+ 1 197.084 -0.22
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0386 1565907.5 3
56.0495 9911447 20
58.0651 5598879.5 11
65.0384 1607331.8 3
68.0495 1608390.9 3
70.0651 34431480 70
71.0729 827574.5 1
77.0384 4274991.5 8
90.0339 784971.7 1
91.0542 41495716 84
92.0495 1022495.8 2
92.062 13530682 27
93.0573 2705886.2 5
95.0491 4780363 9
98.9995 2032055.4 4
104.0494 5485408 11
105.0447 3232355 6
105.0573 796590 1
106.065 1104040.5 2
112.0075 1239763.9 2
117.0573 18445818 37
118.0651 325504416 665
119.0729 398550816 814
120.0807 16820414 34
126.0105 7741674 15
127.0183 10366866 21
128.0262 2932462.8 5
132.0681 1123221.4 2
132.081 1460189.5 2
137.0154 1448149.4 2
138.0105 8200496.5 16
139.0056 1270153 2
140.0261 43587196 89
152.0263 3022459 6
154.0417 488627808 999
162.1151 1501844.5 3
166.0418 9752677 19
167.0369 1981543.2 4
168.0573 1445568.4 2
195.0683 8860758 18
197.084 16928844 34
//
