ACCESSION: MSBNK-Eawag-EQ347006
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-014i-1900000000-d3c59d9c257f1c3ec93a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0228 C4H3+ 1 51.0229 -2.28
53.0386 C4H5+ 1 53.0386 0.06
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
65.0386 C5H5+ 1 65.0386 -0.25
68.0494 C4H6N+ 1 68.0495 -1.11
70.0651 C4H8N+ 1 70.0651 -0.37
77.0385 C6H5+ 1 77.0386 -1.38
86.9995 C4H4Cl+ 1 86.9996 -0.97
90.0339 C6H4N+ 1 90.0338 0.83
90.0464 C7H6+ 1 90.0464 0.54
91.0542 C7H7+ 1 91.0542 0.15
92.0494 C6H6N+ 1 92.0495 -0.5
92.062 C7H8+ 1 92.0621 -0.13
93.0573 C6H7N+ 1 93.0573 0.42
95.0491 C6H7O+ 1 95.0491 -0.01
98.9996 C5H4Cl+ 1 98.9996 -0.04
102.0464 C8H6+ 1 102.0464 0.47
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 0.37
106.0651 C7H8N+ 1 106.0651 -0.52
112.0074 C6H5Cl+ 1 112.0074 0.1
113.0152 C6H6Cl+ 1 113.0153 -0.92
116.0496 C8H6N+ 1 116.0495 0.81
117.0573 C8H7N+ 1 117.0573 0.17
118.0651 C8H8N+ 1 118.0651 -0.3
119.0729 C8H9N+ 1 119.073 -0.17
120.0807 C8H10N+ 1 120.0808 -0.3
125.0152 C7H6Cl+ 1 125.0153 -0.67
126.0105 C6H5ClN+ 1 126.0105 -0.03
127.0183 C6H6ClN+ 1 127.0183 -0.22
128.0261 C6H7ClN+ 1 128.0262 -0.34
129.0102 C6H6ClO+ 1 129.0102 -0.07
130.065 C9H8N+ 1 130.0651 -1.27
132.0683 C8H8N2+ 1 132.0682 0.53
132.0809 C9H10N+ 1 132.0808 1.24
138.0105 C7H5ClN+ 1 138.0105 0.12
139.0057 C6H4ClN2+ 1 139.0058 -0.52
140.0261 C7H7ClN+ 1 140.0262 -0.17
152.0261 C8H7ClN+ 1 152.0262 -0.09
154.0418 C8H9ClN+ 1 154.0418 -0.15
166.0418 C9H9ClN+ 1 166.0418 0.04
167.0373 C8H8ClN2+ 1 167.0371 1.24
195.0681 C10H12ClN2+ 1 195.0684 -1.35
197.084 C10H14ClN2+ 1 197.084 -0.17
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
50.015 1705232.2 3
51.0228 1569761 2
53.0386 4615838.5 8
56.0495 10888438 20
58.0651 4171610.2 7
65.0386 6178992 11
68.0494 2183678 4
70.0651 19805642 37
77.0385 10814095 20
86.9995 839876.7 1
90.0339 1470491 2
90.0464 979318.6 1
91.0542 88805968 168
92.0494 2216163.2 4
92.062 28182944 53
93.0573 4065992.2 7
95.0491 17207800 32
98.9996 6952848.5 13
102.0464 1790127.9 3
104.0494 14735008 28
105.0447 9250625 17
105.0573 2132052.2 4
106.0651 913373.4 1
112.0074 4377924 8
113.0152 895011.9 1
116.0496 838307.6 1
117.0573 32113730 61
118.0651 525495008 999
119.0729 283507840 538
120.0807 14550641 27
125.0152 793690.5 1
126.0105 11524284 21
127.0183 18645880 35
128.0261 3401965.2 6
129.0102 1329603 2
130.065 1081066.4 2
132.0683 1031433.9 1
132.0809 1004412.2 1
138.0105 12298377 23
139.0057 3862000.5 7
140.0261 45080332 85
152.0261 1087857.2 2
154.0418 176429456 335
166.0418 4015705.2 7
167.0373 1165365.8 2
195.0681 1376308.8 2
197.084 1338710.2 2
//
