ACCESSION: MSBNK-Eawag-EQ347009
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-00kf-9100000000-043ce37008b679a71f10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.1
54.0464 C4H6+ 1 54.0464 0.53
55.0178 C3H3O+ 1 55.0178 -0.75
55.0417 C3H5N+ 1 55.0417 0.35
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.48
67.0417 C4H5N+ 1 67.0417 1.18
68.0496 C4H6N+ 1 68.0495 1.24
72.9839 C3H2Cl+ 1 72.984 -0.47
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.62
76.0306 C6H4+ 1 76.0308 -1.99
77.0385 C6H5+ 1 77.0386 -0.86
78.0337 C5H4N+ 1 78.0338 -1.48
78.0464 C6H6+ 1 78.0464 -0.15
80.0494 C5H6N+ 1 80.0495 -0.32
81.0334 C5H5O+ 1 81.0335 -1.37
84.9839 C4H2Cl+ 1 84.984 -0.05
85.076 C4H9N2+ 1 85.076 -0.17
89.0386 C7H5+ 1 89.0386 -0.19
90.0339 C6H4N+ 1 90.0338 1.27
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.06
92.062 C7H8+ 1 92.0621 -0.89
93.0573 C6H7N+ 1 93.0573 0.21
94.0413 C3H9ClN+ 1 94.0418 -4.82
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.73
98.9996 C5H4Cl+ 1 98.9996 -0.35
100.0074 C5H5Cl+ 1 100.0074 -0.49
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.23
105.0447 C6H5N2+ 1 105.0447 0.05
110.9996 C6H4Cl+ 1 110.9996 0.23
112.0075 C6H5Cl+ 1 112.0074 0.27
116.0494 C8H6N+ 1 116.0495 -0.48
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.22
127.0183 C6H6ClN+ 1 127.0183 0.01
129.0102 C6H6ClO+ 1 129.0102 -0.07
130.065 C9H8N+ 1 130.0651 -1.2
139.0057 C6H4ClN2+ 1 139.0058 -0.52
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0151 31655920 136
51.023 41731432 179
52.0182 994163.1 4
53.0022 3577273.8 15
53.0386 7108995.5 30
54.0338 442423.8 1
54.0464 914491.4 3
55.0178 711178 3
55.0417 329201.8 1
56.0495 2714028.2 11
58.0651 373802.8 1
62.0151 2766508.5 11
63.0229 19494508 84
64.0182 3256447.8 14
64.0307 4920918.5 21
65.0386 101414088 437
66.0464 4921805 21
67.0417 703181.8 3
68.0496 311643.3 1
72.9839 16023601 69
74.0151 20412154 87
75.0229 41029800 176
76.0306 1883979.6 8
77.0385 24876154 107
78.0337 1454830 6
78.0464 2478757.5 10
80.0494 748092 3
81.0334 1329197.9 5
84.9839 4460363.5 19
85.076 338551.8 1
89.0386 35677220 153
90.0339 1620062.5 6
90.0464 18579956 80
91.0542 231777648 999
92.0495 3904634 16
92.062 960508 4
93.0573 5090772 21
94.0413 351471.8 1
95.0491 28372964 122
96.0443 1614079.6 6
98.9996 10983611 47
100.0074 1646289.8 7
102.0464 383200.2 1
103.0542 424312.9 1
104.0495 5891121 25
105.0447 13718327 59
110.9996 1286606.8 5
112.0075 1435310.1 6
116.0494 1628021.1 7
117.0573 36917512 159
118.0651 68051240 293
127.0183 3314946.8 14
129.0102 1152341.8 4
130.065 413555.3 1
139.0057 3495329 15
//
