ACCESSION: MSBNK-UFZ-WANA2215237762PH
RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 293.164045608
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.081 min

MS$FOCUSED_ION: BASE_PEAK 294.1724
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37115860
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 3.11.2

PK$SPLASH: splash10-01t9-0980000000-0503d965adbb0c875615
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.6
  68.0494 C4H6N+ 1 68.0495 -1.55
  91.0543 C7H7+ 1 91.0542 0.77
  103.0545 C8H7+ 1 103.0542 2.44
  105.0696 C8H9+ 1 105.0699 -2.62
  115.0543 C9H7+ 1 115.0542 0.66
  116.0494 C8H6N+ 1 116.0495 -0.5
  116.0622 C9H8+ 1 116.0621 1.38
  117.0574 C8H7N+ 1 117.0573 1.13
  117.0699 C9H9+ 1 117.0699 0.52
  118.0655 C8H8N+ 1 118.0651 3.51
  128.0621 C10H8+ 1 128.0621 0.75
  129.07 C10H9+ 1 129.0699 1.1
  130.0651 C9H8N+ 1 130.0651 0.06
  130.0778 C10H10+ 1 130.0777 0.97
  131.0856 C10H11+ 1 131.0855 0.74
  140.0502 C10H6N+ 1 140.0495 4.94
  141.0574 C10H7N+ 1 141.0573 0.57
  141.07 C11H9+ 1 141.0699 1.2
  142.0653 C10H8N+ 1 142.0651 0.88
  143.073 C10H9N+ 1 143.073 0.12
  143.0856 C11H11+ 1 143.0855 0.63
  144.0811 C10H10N+ 1 144.0808 2.23
  144.0934 C11H12+ 1 144.0934 0.31
  145.1012 C11H13+ 1 145.1012 -0.01
  153.0574 C11H7N+ 1 153.0573 0.66
  154.0653 C11H8N+ 1 154.0651 0.94
  155.0609 C10H7N2+ 1 155.0604 3.7
  155.0732 C11H9N+ 1 155.073 1.71
  155.0853 C12H11+ 1 155.0855 -1.75
  156.0809 C11H10N+ 1 156.0808 1.11
  156.0936 C12H12+ 1 156.0934 1.38
  157.0887 C11H11N+ 1 157.0886 0.9
  158.0965 C11H12N+ 1 158.0964 0.6
  158.1089 C12H14+ 1 158.109 -0.48
  165.0703 C13H9+ 1 165.0699 2.32
  167.073 C12H9N+ 1 167.073 0.13
  168.0809 C12H10N+ 1 168.0808 0.95
  169.0764 C11H9N2+ 1 169.076 2.41
  169.0887 C12H11N+ 1 169.0886 0.67
  170.0966 C12H12N+ 1 170.0964 1.03
  171.1047 C12H13N+ 1 171.1043 2.55
  171.1169 C13H15+ 1 171.1168 0.48
  182.084 C12H10N2+ 1 182.0838 0.74
  182.0967 C13H12N+ 1 182.0964 1.32
  183.1045 C13H13N+ 1 183.1043 1.15
  184.1126 C13H14N+ 1 184.1121 2.72
  195.0919 C13H11N2+ 1 195.0917 1.07
  198.1279 C14H16N+ 1 198.1277 0.67
  209.1076 C14H13N2+ 1 209.1073 1.16
  210.1154 C14H14N2+ 1 210.1151 1.02
  225.1388 C15H17N2+ 1 225.1386 0.78
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0697 5795.3 2
  68.0494 16573.4 6
  91.0543 64198.2 24
  103.0545 19039.7 7
  105.0696 6367 2
  115.0543 140240.2 54
  116.0494 7073.4 2
  116.0622 35352.8 13
  117.0574 14827.6 5
  117.0699 23192.7 9
  118.0655 5590.8 2
  128.0621 25637.7 9
  129.07 257526.6 100
  130.0651 35311.8 13
  130.0778 523796.8 203
  131.0856 193646.8 75
  140.0502 4828.7 1
  141.0574 7171.9 2
  141.07 46773.4 18
  142.0653 810826.8 315
  143.073 53778.4 20
  143.0856 80910.8 31
  144.0811 10497.7 4
  144.0934 8085.7 3
  145.1012 5793.1 2
  153.0574 5051 1
  154.0653 28226.1 10
  155.0609 7053.1 2
  155.0732 46820 18
  155.0853 9393 3
  156.0809 134854.7 52
  156.0936 51594 20
  157.0887 468430.5 182
  158.0965 77130.4 30
  158.1089 7635.3 2
  165.0703 9389.5 3
  167.073 10362.6 4
  168.0809 295074.7 114
  169.0764 19393.7 7
  169.0887 15144.3 5
  170.0966 105138.6 40
  171.1047 5698.8 2
  171.1169 66911.3 26
  182.084 10048.3 3
  182.0967 57705.2 22
  183.1045 162421.2 63
  184.1126 8340.5 3
  195.0919 510774.1 198
  198.1279 192304.4 74
  209.1076 514348.8 200
  210.1154 1536762.9 597
  225.1388 2568331.2 999
//