ACCESSION: MSBNK-UFZ-WANA221525AF82PH
RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-07dp-0930000000-9ffd51ee4be0a4877a58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.87
  68.0494 C4H6N+ 1 68.0495 -0.99
  91.0543 C7H7+ 1 91.0542 0.77
  103.0543 C8H7+ 1 103.0542 0.96
  105.0699 C8H9+ 1 105.0699 0.57
  115.0543 C9H7+ 1 115.0542 0.59
  116.0496 C8H6N+ 1 116.0495 1.47
  116.0622 C9H8+ 1 116.0621 0.99
  117.0574 C8H7N+ 1 117.0573 0.93
  117.07 C9H9+ 1 117.0699 0.85
  118.0648 C8H8N+ 1 118.0651 -2.37
  128.0622 C10H8+ 1 128.0621 0.99
  129.07 C10H9+ 1 129.0699 0.98
  130.0653 C9H8N+ 1 130.0651 1.11
  130.0778 C10H10+ 1 130.0777 0.86
  131.0856 C10H11+ 1 131.0855 0.27
  140.0497 C10H6N+ 1 140.0495 1.89
  141.0575 C10H7N+ 1 141.0573 1.11
  141.07 C11H9+ 1 141.0699 1.09
  142.0652 C10H8N+ 1 142.0651 0.77
  143.0726 C10H9N+ 1 143.073 -2.12
  143.0856 C11H11+ 1 143.0855 0.31
  144.0806 C10H10N+ 1 144.0808 -1.26
  144.0933 C11H12+ 1 144.0934 -0.12
  145.1013 C11H13+ 1 145.1012 1.04
  153.0575 C11H7N+ 1 153.0573 1.15
  154.0653 C11H8N+ 1 154.0651 1.44
  155.0605 C10H7N2+ 1 155.0604 0.94
  155.073 C11H9N+ 1 155.073 0.63
  155.0856 C12H11+ 1 155.0855 0.22
  156.0809 C11H10N+ 1 156.0808 0.91
  156.0935 C12H12+ 1 156.0934 0.7
  157.0887 C11H11N+ 1 157.0886 0.7
  158.0964 C11H12N+ 1 158.0964 -0.27
  158.109 C12H14+ 1 158.109 -0.1
  165.0699 C13H9+ 1 165.0699 0.19
  167.0732 C12H9N+ 1 167.073 1.68
  168.0809 C12H10N+ 1 168.0808 0.86
  169.0762 C11H9N2+ 1 169.076 1.05
  169.0879 C12H11N+ 1 169.0886 -4.38
  170.0966 C12H12N+ 1 170.0964 0.94
  171.1044 C12H13N+ 1 171.1043 0.59
  171.1171 C13H15+ 1 171.1168 1.82
  182.0841 C12H10N2+ 1 182.0838 1.42
  182.0966 C13H12N+ 1 182.0964 0.73
  183.1044 C13H13N+ 1 183.1043 0.9
  184.1123 C13H14N+ 1 184.1121 1.15
  195.0919 C13H11N2+ 1 195.0917 0.91
  198.1279 C14H16N+ 1 198.1277 0.67
  209.1075 C14H13N2+ 1 209.1073 0.95
  210.1154 C14H14N2+ 1 210.1151 1.09
  225.1388 C15H17N2+ 1 225.1386 0.78
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0697 5508.9 9
  68.0494 6818.8 11
  91.0543 46307.5 76
  103.0543 13125.7 21
  105.0699 4328.1 7
  115.0543 186564.2 308
  116.0496 12310.7 20
  116.0622 27969.5 46
  117.0574 8999.3 14
  117.07 13897.5 22
  118.0648 3262.7 5
  128.0622 28318.6 46
  129.07 191291.4 315
  130.0653 22781.7 37
  130.0778 221390.2 365
  131.0856 84915.4 140
  140.0497 11397.9 18
  141.0575 12243.8 20
  141.07 68169.4 112
  142.0652 604973.1 999
  143.0726 33408.2 55
  143.0856 49112.7 81
  144.0806 6160.6 10
  144.0933 2860.1 4
  145.1013 2740.7 4
  153.0575 14367 23
  154.0653 36359.1 60
  155.0605 7861.6 12
  155.073 38462 63
  155.0856 8666.2 14
  156.0809 71807.9 118
  156.0935 31050 51
  157.0887 171042 282
  158.0964 27273.2 45
  158.109 2921.1 4
  165.0699 5800.3 9
  167.0732 24464.9 40
  168.0809 292441.9 482
  169.0762 15715.1 25
  169.0879 8284 13
  170.0966 47389.7 78
  171.1044 2893.7 4
  171.1171 19235.1 31
  182.0841 2727.8 4
  182.0966 44301.1 73
  183.1044 75059.8 123
  184.1123 6004.5 9
  195.0919 332946.6 549
  198.1279 53410.3 88
  209.1075 307156.4 507
  210.1154 452425.1 747
  225.1388 372686.2 615
//