ACCESSION: MSBNK-CASMI_2016-SM853202
RECORD_TITLE: Anastrozole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8532

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$EXACT_MASS: 293.16405
CH$SMILES: CC(C)(C#N)c1cc(Cn2cncn2)cc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.171
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713
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 2.3.1

PK$SPLASH: splash10-004i-0090000000-8ccdc5fa9f18334eae92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.74
  129.0698 C10H9+ 1 129.0699 -0.78
  130.0777 C10H10+ 1 130.0777 -0.21
  131.0855 C10H11+ 1 131.0855 -0.45
  142.0651 C10H8N+ 1 142.0651 -0.18
  156.081 C11H10N+ 1 156.0808 1.59
  156.0934 C12H12+ 1 156.0934 0.59
  157.0887 C11H11N+ 1 157.0886 0.34
  158.0964 C11H12N+ 1 158.0964 -0.03
  168.0807 C12H10N+ 1 168.0808 -0.73
  170.0962 C12H12N+ 1 170.0964 -1.31
  171.1168 C13H15+ 1 171.1168 -0.22
  183.1041 C13H13N+ 1 183.1043 -0.72
  195.0916 C13H11N2+ 1 195.0917 -0.52
  198.1277 C14H16N+ 1 198.1277 -0.15
  209.1071 C14H13N2+ 1 209.1073 -1.06
  210.1151 C14H14N2+ 1 210.1151 -0.09
  225.1386 C15H17N2+ 1 225.1386 -0.28
  261.1595 C13H19N5O+ 1 261.1584 4.33
  267.1598 C16H19N4+ 1 267.1604 -2.44
  294.1714 C17H20N5+ 1 294.1713 0.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0543 601274.6 1
  129.0698 1310302.9 2
  130.0777 4809535 10
  131.0855 2306594.8 4
  142.0651 3225145 6
  156.081 829387.8 1
  156.0934 598066.2 1
  157.0887 6652646.5 14
  158.0964 1020814.6 2
  168.0807 919586.8 1
  170.0962 855826.8 1
  171.1168 1058017.6 2
  183.1041 978225.8 2
  195.0916 1477205.1 3
  198.1277 5704125.5 12
  209.1071 2893781.2 6
  210.1151 16163560 34
  225.1386 464125088 999
  261.1595 488138.8 1
  267.1598 1046704 2
  294.1714 215725808 464
//