ACCESSION: MSBNK-Eawag-EA281813
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2818
CH$NAME: 1-(3-Chlorophenyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13ClN2
CH$EXACT_MASS: 196.0767
CH$SMILES: c1c(Cl)cccc1N1CCNCC1
CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
CH$LINK: CAS
6640-24-0
CH$LINK: CHEBI
10588
CH$LINK: KEGG
C11738
CH$LINK: PUBCHEM
CID:1355
CH$LINK: INCHIKEY
VHFVKMTVMIZMIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1314
CH$LINK: COMPTOX
DTXSID9045138
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0847
MS$FOCUSED_ION: PRECURSOR_M/Z 197.084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0gb9-0900000000-c3dd0b695bc65a727bf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.44
70.0651 C4H8N+ 1 70.0651 0.2
77.0386 C6H5+ 1 77.0386 0.3
91.0542 C7H7+ 1 91.0542 0.15
92.062 C7H8+ 1 92.0621 -0.02
98.9995 C5H4Cl+ 1 98.9996 -0.75
104.0495 C7H6N+ 1 104.0495 0.23
105.0446 C6H5N2+ 1 105.0447 -0.9
110.9997 C6H4Cl+ 1 110.9996 0.41
112.0075 C6H5Cl+ 1 112.0074 0.72
113.0152 C6H6Cl+ 1 113.0153 -0.48
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.63
119.073 C8H9N+ 1 119.073 0.41
120.0808 C8H10N+ 1 120.0808 0.12
126.0105 C6H5ClN+ 1 126.0105 -0.03
127.0183 C6H6ClN+ 1 127.0183 -0.14
130.0651 C9H8N+ 1 130.0651 0.19
132.0808 C9H10N+ 1 132.0808 0.41
138.0105 C7H5ClN+ 1 138.0105 -0.02
139.0058 C6H4ClN2+ 1 139.0058 0.27
140.0262 C7H7ClN+ 1 140.0262 0.05
144.0808 C10H10N+ 1 144.0808 0.38
145.0886 C10H11N+ 1 145.0886 0.06
151.0185 C8H6ClN+ 1 151.0183 1.07
152.0261 C8H7ClN+ 1 152.0262 -0.35
154.0419 C8H9ClN+ 1 154.0418 0.69
160.0999 C10H12N2+ 1 160.0995 2.56
166.0418 C9H9ClN+ 1 166.0418 -0.14
167.037 C8H8ClN2+ 1 167.0371 -0.07
168.0452 C8H9ClN2+ 1 168.0449 1.62
168.0574 C9H11ClN+ 1 168.0575 -0.2
178.0421 C10H9ClN+ 1 178.0418 1.55
180.057 C10H11ClN+ 1 180.0575 -2.68
195.0685 C10H12ClN2+ 1 195.0684 0.6
197.0841 C10H14ClN2+ 1 197.084 0.34
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0495 6806 5
58.0651 10651.5 8
70.0651 35699.3 26
77.0386 26104.1 19
91.0542 76555 57
92.062 41855.5 31
98.9995 8074.6 6
104.0495 101248.2 76
105.0446 3202.4 2
110.9997 19056.6 14
112.0075 28524.8 21
113.0152 4453 3
117.0573 76428.2 57
118.0652 1139156.8 860
119.073 1117672.9 844
120.0808 17898.8 13
126.0105 27681.1 20
127.0183 19536.5 14
130.0651 20560.6 15
132.0808 7269.3 5
138.0105 51288.8 38
139.0058 68328.5 51
140.0262 165018.1 124
144.0808 27126.6 20
145.0886 10458.5 7
151.0185 3888.7 2
152.0261 17756.6 13
154.0419 1321743.1 999
160.0999 6613.7 4
166.0418 53782.7 40
167.037 5298.2 4
168.0452 5692.1 4
168.0574 6702.8 5
178.0421 4572.2 3
180.057 5940.9 4
195.0685 16056.4 12
197.0841 20629.9 15
//
