ACCESSION: MSBNK-Eawag-EQ347008
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014l-9500000000-2bafe0b4799e40939370
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 -0.11
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.02
55.0416 C3H5N+ 1 55.0417 -0.56
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.27
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 0.23
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
68.0494 C4H6N+ 1 68.0495 -1.55
70.0651 C4H8N+ 1 70.0651 -0.79
72.9839 C3H2Cl+ 1 72.984 -0.47
74.0151 C6H2+ 1 74.0151 -0.7
75.0229 C6H3+ 1 75.0229 -0.62
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -0.86
78.0337 C5H4N+ 1 78.0338 -1.35
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -1.44
81.0334 C5H5O+ 1 81.0335 -1.37
84.9839 C4H2Cl+ 1 84.984 -0.64
85.076 C4H9N2+ 1 85.076 -0.17
86.9996 C4H4Cl+ 1 86.9996 -0.39
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.83
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.5
92.062 C7H8+ 1 92.0621 -0.34
93.0573 C6H7N+ 1 93.0573 0.1
94.0413 C6H6O+ 1 94.0413 -0.28
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.94
98.9996 C5H4Cl+ 1 98.9996 -0.35
100.0074 C5H5Cl+ 1 100.0074 -0.29
102.0462 C8H6+ 1 102.0464 -1.68
103.0541 C8H7+ 1 103.0542 -1.03
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 0.47
106.0418 C4H9ClN+ 1 106.0418 0.25
106.0652 C7H8N+ 1 106.0651 0.51
109.0649 C4H12ClN+ 1 109.0653 -3.75
110.9996 C6H4Cl+ 1 110.9996 -0.04
112.0074 C6H5Cl+ 1 112.0074 0.01
116.0494 C8H6N+ 1 116.0495 -0.74
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 0.08
120.0809 C8H10N+ 1 120.0808 1.28
125.0149 C7H6Cl+ 1 125.0153 -3.15
126.0107 C6H5ClN+ 1 126.0105 1.56
127.0183 C6H6ClN+ 1 127.0183 -0.22
129.0102 C6H6ClO+ 1 129.0102 -0.07
130.065 C9H8N+ 1 130.0651 -0.81
131.0605 C8H7N2+ 1 131.0604 0.96
138.0105 C7H5ClN+ 1 138.0105 -0.1
139.0057 C6H4ClN2+ 1 139.0058 -0.38
140.0262 C7H7ClN+ 1 140.0262 -0.02
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.0151 17466366 67
51.0229 24154956 93
52.0182 276549 1
53.0022 2787276.5 10
53.0386 10988114 42
55.0178 846134.4 3
55.0416 764265.9 2
56.0495 4172497.8 16
58.0651 1262702.4 4
62.0151 384074.7 1
63.0229 8217166.5 31
64.0182 1393483.2 5
64.0307 2942826 11
65.0386 80030728 311
66.0464 4002089 15
68.0494 430459.7 1
70.0651 1217480.4 4
72.9839 9540270 37
74.0151 5438806 21
75.0229 28650830 111
76.0306 259335 1
77.0385 35875844 139
78.0337 1283681.9 4
78.0464 3298007.5 12
79.0542 787908.8 3
80.0494 961544.2 3
81.0334 1639027.6 6
84.9839 2036306.2 7
85.076 417679.3 1
86.9996 926017.2 3
89.0386 20263390 78
90.0339 2472307.8 9
90.0464 20561894 79
91.0542 256978816 999
92.0494 5932120.5 23
92.062 7057556 27
93.0573 9391280 36
94.0413 403966.1 1
95.0491 39004748 151
96.0443 1205786.9 4
98.9996 21048912 81
100.0074 2681201 10
102.0462 1606289 6
103.0541 763933.9 2
104.0494 15013989 58
105.0447 22066442 85
105.0573 2270528.2 8
106.0418 288224.3 1
106.0652 264698.1 1
109.0649 387623.1 1
110.9996 2715973.8 10
112.0074 3931728.5 15
116.0494 1828312.2 7
117.0573 47951852 186
118.0651 248203840 964
119.073 4692699 18
120.0809 1584118.6 6
125.0149 373868.5 1
126.0107 899735.1 3
127.0183 12326704 47
129.0102 2955157.5 11
130.065 803035.4 3
131.0605 271031.8 1
138.0105 1368006.5 5
139.0057 7906178 30
140.0262 2156594.8 8
//
