ACCESSION: MSBNK-Eawag-EQ347007
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-4900000000-61e090e1c0af5685abf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.1
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
68.0494 C4H6N+ 1 68.0495 -0.52
70.0651 C4H8N+ 1 70.0651 -0.37
72.9839 C3H2Cl+ 1 72.984 -0.61
74.015 C6H2+ 1 74.0151 -1.64
75.0229 C6H3+ 1 75.0229 -1.02
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.15
81.0335 C5H5O+ 1 81.0335 0.23
85.076 C4H9N2+ 1 85.076 0.06
86.9996 C4H4Cl+ 1 86.9996 0.3
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.28
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.6
92.062 C7H8+ 1 92.0621 -0.34
93.0573 C6H7N+ 1 93.0573 -0.01
95.0491 C6H7O+ 1 95.0491 -0.22
98.9996 C5H4Cl+ 1 98.9996 -0.35
100.0074 C5H5Cl+ 1 100.0074 -0.29
102.0464 C8H6+ 1 102.0464 -0.41
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0572 C7H7N+ 1 105.0573 -0.58
106.0654 C7H8N+ 1 106.0651 2.21
110.9997 C6H4Cl+ 1 110.9996 0.77
112.0074 C6H5Cl+ 1 112.0074 -0.71
113.0153 C6H6Cl+ 1 113.0153 0.05
116.0493 C8H6N+ 1 116.0495 -1.34
117.0573 C8H7N+ 1 117.0573 -0.01
118.065 C8H8N+ 1 118.0651 -0.64
119.0729 C8H9N+ 1 119.073 -0.34
120.0807 C8H10N+ 1 120.0808 -0.21
125.0154 C7H6Cl+ 1 125.0153 1.25
126.0105 C6H5ClN+ 1 126.0105 0.05
127.0183 C6H6ClN+ 1 127.0183 -0.22
128.026 C6H7ClN+ 1 128.0262 -0.96
129.0102 C6H6ClO+ 1 129.0102 -0.15
130.065 C9H8N+ 1 130.0651 -1.04
132.0684 C8H8N2+ 1 132.0682 1.82
138.0104 C7H5ClN+ 1 138.0105 -0.46
139.0057 C6H4ClN2+ 1 139.0058 -0.3
140.0261 C7H7ClN+ 1 140.0262 -0.38
152.0262 C8H7ClN+ 1 152.0262 0.44
154.0417 C8H9ClN+ 1 154.0418 -0.41
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 6905554.5 12
51.0229 7764573.5 13
53.0022 1073534.1 1
53.0386 9638141 16
56.0495 6748362 11
58.0651 3036224.2 5
63.0228 2907021.8 5
65.0386 42728704 75
66.0464 1455401.6 2
68.0494 1103648.6 1
70.0651 4395944 7
72.9839 2269394 3
74.015 835046.8 1
75.0229 9673902 17
77.0385 34019244 59
78.0464 2180163.8 3
81.0335 1836728.1 3
85.076 994659 1
86.9996 1278363.8 2
89.0386 6509179.5 11
90.0338 3538987.5 6
90.0464 9999128 17
91.0542 195859760 344
92.0494 5783279 10
92.062 29589882 52
93.0573 9157185 16
95.0491 41758344 73
98.9996 22057456 38
100.0074 1358503.4 2
102.0464 2139857 3
104.0494 23353252 41
105.0447 21554794 37
105.0572 4083487.5 7
106.0654 712443.4 1
110.9997 2233851.2 3
112.0074 7414139 13
113.0153 960637.1 1
116.0493 1518807.8 2
117.0573 55417512 97
118.065 567871296 999
119.0729 55549736 97
120.0807 8355363 14
125.0154 1204639.5 2
126.0105 4525250 7
127.0183 29192872 51
128.026 1683459.6 2
129.0102 4025779.2 7
130.065 1870408.2 3
132.0684 776483.2 1
138.0104 7530341.5 13
139.0057 12275307 21
140.0261 17038990 29
152.0262 1427102.6 2
154.0417 10240982 18
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