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MassBank Record: MSBNK-Eawag-EQ347608

Chlorcyclizine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ347608
RECORD_TITLE: Chlorcyclizine; 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 3476

CH$NAME: Chlorcyclizine
CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H21ClN2
CH$EXACT_MASS: 300.13933
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
CH$LINK: PUBCHEM CID:2710
CH$LINK: INCHIKEY WFNAKBGANONZEQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2609
CH$LINK: COMPTOX DTXSID9048011

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 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 301.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1466
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$SPLASH: splash10-014i-0900000000-a5c6cf14866d0a23a877
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  61.0072 C5H+ 1 61.0073 -0.43
  62.0151 C5H2+ 1 62.0151 -0.83
  63.0229 C5H3+ 1 63.0229 -0.58
  65.0386 C5H5+ 1 65.0386 -0.25
  72.9839 C3H2Cl+ 1 72.984 -0.61
  74.015 C6H2+ 1 74.0151 -0.83
  75.0228 C6H3+ 1 75.0229 -1.15
  76.0306 C6H4+ 1 76.0308 -1.47
  86.0151 C7H2+ 1 86.0151 -0.25
  87.0229 C7H3+ 1 87.0229 -0.53
  88.0307 C7H4+ 1 88.0308 -0.24
  89.0385 C7H5+ 1 89.0386 -0.41
  90.0465 C7H6+ 1 90.0464 0.87
  91.0542 C7H7+ 1 91.0542 0.15
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  99.0229 C8H3+ 1 99.0229 -0.37
  102.0464 C8H6+ 1 102.0464 -0.51
  113.0385 C9H5+ 1 113.0386 -0.68
  114.0464 C9H6+ 1 114.0464 -0.36
  115.0542 C9H7+ 1 115.0542 -0.06
  122.9996 C7H4Cl+ 1 122.9996 -0.36
  125.0154 C7H6Cl+ 1 125.0153 1.17
  126.0464 C10H6+ 1 126.0464 -0.33
  127.0542 C10H7+ 1 127.0542 -0.29
  128.062 C10H8+ 1 128.0621 -0.64
  129.0448 C8H5N2+ 1 129.0447 0.35
  132.057 C6H11ClN+ 1 132.0575 -3.36
  136.0075 C8H5Cl+ 1 136.0074 0.3
  137.0386 C11H5+ 1 137.0386 0.1
  138.0464 C11H6+ 1 138.0464 0.06
  139.0542 C11H7+ 1 139.0542 -0.05
  140.062 C11H8+ 1 140.0621 -0.01
  149.0153 C9H6Cl+ 1 149.0153 0.31
  150.0463 C12H6+ 1 150.0464 -0.61
  151.0541 C12H7+ 1 151.0542 -0.97
  152.0618 C12H8+ 1 152.0621 -1.33
  155.0604 C10H7N2+ 1 155.0604 0.1
  162.0466 C13H6+ 1 162.0464 0.98
  163.0542 C13H7+ 1 163.0542 0.14
  164.062 C13H8+ 1 164.0621 -0.01
  165.0698 C13H9+ 1 165.0699 -0.28
  166.0776 C13H10+ 1 166.0777 -0.43
  168.0569 C9H11ClN+ 1 168.0575 -3.35
  169.0645 C9H12ClN+ 1 169.0653 -4.78
  179.0604 C12H7N2+ 1 179.0604 0.25
  196.0518 C10H11ClNO+ 2 196.0524 -2.69
  199.0309 C13H8Cl+ 1 199.0309 0.03
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0022 423809.8 1
  61.0072 437012.2 1
  62.0151 1357150.8 4
  63.0229 7234668.5 24
  65.0386 5282496.5 17
  72.9839 6487624.5 22
  74.015 485940.1 1
  75.0228 791778.7 2
  76.0306 328362.2 1
  86.0151 792225.1 2
  87.0229 1965395.1 6
  88.0307 816156.9 2
  89.0385 7652900 26
  90.0465 606174.2 2
  91.0542 2646829.2 8
  98.9996 5622221 19
  99.0229 333296.2 1
  102.0464 712171 2
  113.0385 3212588 10
  114.0464 1939618.2 6
  115.0542 49617084 168
  122.9996 770544.5 2
  125.0154 584593.9 1
  126.0464 2666718 9
  127.0542 332860.8 1
  128.062 341308.2 1
  129.0448 481865.8 1
  132.057 1014510.6 3
  136.0075 919811.9 3
  137.0386 825029.3 2
  138.0464 1505839.6 5
  139.0542 41934720 142
  140.062 1430636 4
  149.0153 2774587.5 9
  150.0463 1102395.9 3
  151.0541 401593.8 1
  152.0618 625390.5 2
  155.0604 511433.7 1
  162.0466 1032587.4 3
  163.0542 45566704 154
  164.062 51772952 175
  165.0698 293924096 999
  166.0776 483897.8 1
  168.0569 19384724 65
  169.0645 767512.4 2
  179.0604 328872.9 1
  196.0518 6147398.5 20
  199.0309 745896.6 2
//

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