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MassBank Record: MSBNK-Athens_Univ-AU275006

Anastrozole; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.1 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU275006
RECORD_TITLE: Anastrozole; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.1 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.4-32.1 eV
AC$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 4.909 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$FOCUSED_ION: BASE_PEAK 294.1601
MS$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$SPLASH: splash10-00e9-0920000000-1d239899a7ff76295724
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0598 C4H7N2+ 1 83.0604 -6.34
  143.0717 C10H9N+ 1 143.073 -8.95
  167.0713 C12H9N+ 1 167.073 -9.92
  168.0792 C12H10N+ 1 168.0808 -9.36
  169.0874 C12H11N+ 1 169.0886 -7.32
  170.0956 C12H12N+ 1 170.0964 -5.12
  171.0667 C9H7N4+ 1 171.0665 0.99
  171.0987 C11[13]CH12N+ 1 171.1003 -9.35
  172.1018 C10[13]C2H12N+ 1 172.1037 -11.04
  182.0952 C13H12N+ 1 182.0964 -6.74
  183.0996 C12[13]CH12N+ 1 183.1003 -4.06
  184.1111 C13H14N+ 1 184.1121 -5.22
  185.1145 C12[13]CH14N+ 1 185.116 -7.82
  186.1173 C11[13]C2H14N+ 1 186.1193 -10.7
  212.1063 C12H12N4+ 1 212.1056 2.89
  213.1091 C11[13]CH12N4+ 1 213.1096 -2.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0598 18980 24
  143.0717 6964 8
  167.0713 12740 16
  168.0792 15844 20
  169.0874 29256 37
  170.0956 777296 999
  171.0667 15076 19
  171.0987 104812 134
  172.1018 4692 6
  182.0952 34516 44
  183.0996 5248 6
  184.1111 656516 843
  185.1145 79264 101
  186.1173 4452 5
  212.1063 363848 467
  213.1091 50840 65
//

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