MassBank Record: EQ347004

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ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ347004
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 60; 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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13ClN2
CH$EXACT_MASS: 196.076729999999997744453139603137969970703125
CH$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$LINK: CHEMSPIDER 367977
CH$LINK: COMPTOX DTXSID2057734
CH$LINK: INCHIKEY PWZDJIUQHUGFRJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:415628

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0900000000-ad1fd3e3467de5b80b4f
PK$ANNOTATION: 56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 -0.61
  68.0494 C4H6N+ 1 68.0495 -1.26
  70.0651 C4H8N+ 1 70.0651 -0.65
  71.0729 C4H9N+ 1 71.073 -1.42
  77.0384 C6H5+ 1 77.0386 -1.9
  91.0542 C7H7+ 1 91.0542 -0.4
  92.062 C7H8+ 1 92.0621 -0.67
  104.0493 C7H6N+ 1 104.0495 -1.88
  106.0651 C7H8N+ 1 106.0651 -0.62
  117.0573 C8H7N+ 1 117.0573 -0.09
  118.0651 C8H8N+ 1 118.0651 -0.39
  119.0729 C8H9N+ 1 119.073 -0.17
  120.0807 C8H10N+ 1 120.0808 -0.46
  126.0103 C6H5ClN+ 1 126.0105 -1.37
  127.0184 C6H6ClN+ 1 127.0183 0.8
  128.0262 C6H7ClN+ 1 128.0262 0.6
  132.0808 C9H10N+ 1 132.0808 0.41
  138.0104 C7H5ClN+ 1 138.0105 -0.75
  140.0261 C7H7ClN+ 1 140.0262 -0.6
  152.0263 C8H7ClN+ 1 152.0262 0.64
  154.0417 C8H9ClN+ 1 154.0418 -0.61
  161.1072 C10H13N2+ 1 161.1073 -0.71
  162.115 C10H14N2+ 1 162.1151 -1.05
  166.0418 C9H9ClN+ 1 166.0418 0.1
  167.0369 C8H8ClN2+ 1 167.0371 -0.85
  168.0448 C8H9ClN2+ 1 168.0449 -0.7
  168.0571 C9H11ClN+ 1 168.0575 -1.92
  180.0577 C10H11ClN+ 1 180.0575 1.2
  195.0683 C10H12ClN2+ 1 195.0684 -0.27
  197.084 C10H14ClN2+ 1 197.084 -0.22
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 7864907 8
  58.0651 6495996.5 7
  68.0494 2253673.2 2
  70.0651 54719404 60
  71.0729 2165406.8 2
  77.0384 1329186.2 1
  91.0542 12607257 13
  92.062 3856371.8 4
  104.0493 1228894.5 1
  106.0651 1026656.2 1
  117.0573 7334260 8
  118.0651 127506856 140
  119.0729 318146368 349
  120.0807 14258459 15
  126.0103 3643708 4
  127.0184 3552047.5 3
  128.0262 1486871 1
  132.0808 1145588.6 1
  138.0104 5151968.5 5
  140.0261 31258918 34
  152.0263 4525264 4
  154.0417 909638976 999
  161.1072 2454296.5 2
  162.115 6127491 6
  166.0418 8287599.5 9
  167.0369 2287412.2 2
  168.0448 1298878.9 1
  168.0571 1632097.6 1
  180.0577 1924326.5 2
  195.0683 32053534 35
  197.084 170678512 187
//