ACCESSION: MSBNK-UFZ-WANA2215213166PH
RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-004i-0290000000-357e31cd87447699b5a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.74
  115.0543 C9H7+ 1 115.0542 0.79
  116.0622 C9H8+ 1 116.0621 1.25
  129.0699 C10H9+ 1 129.0699 0.39
  130.0649 C9H8N+ 1 130.0651 -1.35
  130.0778 C10H10+ 1 130.0777 0.5
  131.0855 C10H11+ 1 131.0855 -0.08
  142.0651 C10H8N+ 1 142.0651 0.02
  143.0731 C10H9N+ 1 143.073 0.76
  143.0855 C11H11+ 1 143.0855 0.1
  156.0808 C11H10N+ 1 156.0808 0.13
  156.0931 C12H12+ 1 156.0934 -1.75
  157.0887 C11H11N+ 1 157.0886 0.41
  158.0966 C11H12N+ 1 158.0964 1.08
  158.1093 C12H14+ 1 158.109 1.74
  168.081 C12H10N+ 1 168.0808 1.04
  170.0964 C12H12N+ 1 170.0964 0.05
  171.1171 C13H15+ 1 171.1168 1.55
  182.0966 C13H12N+ 1 182.0964 1.06
  183.1045 C13H13N+ 1 183.1043 1.4
  195.0918 C13H11N2+ 1 195.0917 0.83
  198.1279 C14H16N+ 1 198.1277 0.75
  209.1074 C14H13N2+ 1 209.1073 0.43
  210.1153 C14H14N2+ 1 210.1151 0.66
  225.1387 C15H17N2+ 1 225.1386 0.51
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  91.0542 49499.2 3
  115.0543 95928.3 7
  116.0622 22618.7 1
  129.0699 191217.1 14
  130.0649 44539 3
  130.0778 777387.3 57
  131.0855 325078.2 24
  142.0651 665058.4 49
  143.0731 40559.9 3
  143.0855 92247.6 6
  156.0808 169342.2 12
  156.0931 61688.4 4
  157.0887 869916.1 64
  158.0966 126190.5 9
  158.1093 24876.2 1
  168.081 202173.8 15
  170.0964 119395 8
  171.1171 134973.4 10
  182.0966 26575 1
  183.1045 190766.2 14
  195.0918 442844 33
  198.1279 519104.8 38
  209.1074 604138.6 45
  210.1153 3032093.2 226
  225.1387 13402872 999
//