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MassBank Record: MSBNK-Athens_Univ-AU275003

Anastrozole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU275003
RECORD_TITLE: Anastrozole; LC-ESI-QTOF; MS2; CE: 30 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 2750

CH$NAME: Anastrozole
CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N5
CH$EXACT_MASS: 293.1640456
CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
CH$LINK: CAS 120511-73-1
CH$LINK: CHEBI 2704
CH$LINK: KEGG C08159
CH$LINK: PUBCHEM CID:2187
CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2102
CH$LINK: COMPTOX DTXSID9022607

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.923 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$FOCUSED_ION: BASE_PEAK 294.1602
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713
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$SPLASH: splash10-00e9-0900000000-c07383e2e32ec29f4b1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0717 C10H9N+ 1 143.073 -9.06
  167.0712 C12H9N+ 1 167.073 -10.3
  168.079 C12H10N+ 1 168.0808 -10.56
  169.0871 C12H11N+ 1 169.0886 -8.69
  170.0954 C12H12N+ 1 170.0964 -6.12
  171.0665 C9H7N4+ 1 171.0665 -0.04
  171.0986 C11[13]CH12N+ 1 171.1003 -10.14
  182.095 C13H12N+ 1 182.0964 -7.91
  183.0997 C12[13]CH12N+ 1 183.1003 -3.24
  184.111 C13H14N+ 1 184.1121 -5.68
  185.1143 C12[13]CH14N+ 1 185.116 -9.32
  212.1061 C12H12N4+ 1 212.1056 2.04
  213.1091 C11[13]CH12N4+ 1 213.1096 -1.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  143.0717 15196 7
  167.0712 25300 12
  168.079 29028 13
  169.0871 66028 31
  170.0954 2074992 999
  171.0665 30280 14
  171.0986 262128 126
  182.095 78664 37
  183.0997 12596 6
  184.111 1484412 714
  185.1143 190432 91
  212.1061 407908 196
  213.1091 58000 27
//

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