ACCESSION: MSBNK-Athens_Univ-AU275005
RECORD_TITLE: Anastrozole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.884 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$FOCUSED_ION: BASE_PEAK 294.1605
MS$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$SPLASH: splash10-01b9-0900000000-8a4e5161a987a805add9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.75
  116.0605 C9H8+ 1 116.0621 -13
  117.0568 C8H7N+ 1 117.0573 -4.28
  127.0531 C10H7+ 1 127.0542 -9.26
  128.0486 C9H6N+ 1 128.0495 -7.04
  128.061 C10H8+ 1 128.0621 -8.26
  129.0527 C8[13]CH6N+ 1 129.0534 -5.61
  129.0686 C10H9+ 1 129.0699 -10.11
  130.0652 C9H8N+ 1 130.0651 0.32
  131.0713 C9H9N+ 1 131.073 -12.23
  141.0685 C11H9+ 1 141.0699 -9.66
  142.0642 C10H8N+ 1 142.0651 -6.2
  143.072 C10H9N+ 1 143.073 -6.41
  144.0777 C9[13]CH9N+ 1 144.0769 5.79
  145.0635 C8H7N3+ 1 145.0634 0.16
  146.0592 C7H6N4+ 1 146.0587 3.13
  152.061 C12H8+ 1 152.0621 -6.64
  153.0685 C12H9+ 1 153.0699 -9.08
  154.0641 C11H8N+ 1 154.0651 -6.95
  155.0715 C11H9N+ 1 155.073 -9.57
  156.0435 C8H4N4+ 1 156.043 2.79
  156.0778 C11H10N+ 1 156.0808 -18.95
  157.0861 C11H11N+ 1 157.0886 -16
  166.0641 C12H8N+ 1 166.0651 -5.92
  167.072 C12H9N+ 1 167.073 -5.5
  168.0797 C12H10N+ 1 168.0808 -6.62
  169.0872 C12H11N+ 1 169.0886 -8.05
  170.0954 C12H12N+ 1 170.0964 -6.23
  171.0669 C9H7N4+ 1 171.0665 2.03
  171.0989 C11[13]CH12N+ 1 171.1003 -8.52
  172.0698 C8[13]CH7N4+ 1 172.0704 -3.84
  172.1019 C10[13]C2H12N+ 1 172.1037 -10.18
  180.0797 C13H10N+ 1 180.0808 -5.73
  181.0873 C13H11N+ 1 181.0886 -7.14
  182.0955 C13H12N+ 1 182.0964 -5.23
  183.1008 C13H13N+ 1 183.1043 -18.78
  184.1113 C13H14N+ 1 184.1121 -4.37
  185.1143 C12[13]CH14N+ 1 185.116 -8.87
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  115.0538 42624 46
  116.0605 14816 16
  117.0568 9648 10
  127.0531 9128 9
  128.0486 39256 42
  128.061 81436 88
  129.0527 5144 5
  129.0686 49508 54
  130.0652 14352 15
  131.0713 6880 7
  141.0685 9148 9
  142.0642 104412 113
  143.072 392700 428
  144.0777 59112 64
  145.0635 7176 7
  146.0592 9500 10
  152.061 5328 5
  153.0685 9392 10
  154.0641 111280 121
  155.0715 101988 111
  156.0435 9188 10
  156.0778 25896 28
  157.0861 8540 9
  166.0641 6556 7
  167.072 293880 320
  168.0797 460908 503
  169.0872 376768 411
  170.0954 915016 999
  171.0669 126872 138
  171.0989 101548 110
  172.0698 15756 17
  172.1019 5844 6
  180.0797 5664 6
  181.0873 10784 11
  182.0955 161628 176
  183.1008 39244 42
  184.1113 359196 392
  185.1143 58096 63
//