ACCESSION: MSBNK-Athens_Univ-AU212406
RECORD_TITLE: Cetirizine; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2124

CH$NAME: Cetirizine
CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅ClN₂O₃
CH$EXACT_MASS: 388.1553703
CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
CH$LINK: CAS 83881-51-0
CH$LINK: CHEBI 3561
CH$LINK: KEGG D07662
CH$LINK: PUBCHEM CID:2678
CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2577
CH$LINK: COMPTOX DTXSID4022787

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.4-35.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.892 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 389.1633
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0290000000-2a222f8f54dca3897078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0805 C4H10N+ 1 72.0808 -3.25
  165.0694 C13H9+ 3 165.0699 -2.96
  166.0771 C13H10+ 3 166.0777 -3.4
  167.0805 C12[13]CH10+ 1 167.0816 -6.41
  183.08 C13H11O+ 4 183.0804 -2.5
  187.1073 C8H15N2O3+ 3 187.1077 -2.19
  193.0755 C13H9N2+ 4 193.076 -2.85
  201.0468 C13H10Cl+ 4 201.0466 1.01
  202.0497 C12[13]CH10Cl+ 1 202.0505 -3.54
  203.0436 C13H10[37]Cl+ 1 203.0442 -2.85
  204.0468 C11H9ClN2+ 3 204.0449 9.23
  389.1634 C21H26ClN2O3+ 1 389.1626 2.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  72.0805 56868 45
  165.0694 121716 97
  166.0771 275184 220
  167.0805 28668 22
  183.08 7896 6
  187.1073 18296 14
  193.0755 20440 16
  201.0468 1245528 999
  202.0497 229068 183
  203.0436 533676 428
  204.0468 40004 32
  389.1634 6592 5
//