ACCESSION: MSBNK-LCSB-LU016604
RECORD_TITLE: Anastrozole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 166
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7616
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7613
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 293.1640
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.587 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5056008.21875
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 2.99.2

PK$SPLASH: splash10-004i-0290000000-e1271a7e2f230fe8fa43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -0.45
  91.0543 C7H7+ 1 91.0542 0.51
  103.0543 C8H7+ 1 103.0542 0.51
  115.0542 C9H7+ 1 115.0542 -0.51
  116.0622 C9H8+ 1 116.0621 0.98
  117.0575 C8H7N+ 1 117.0573 1.75
  117.0699 C9H9+ 1 117.0699 0.16
  128.0622 C10H8+ 1 128.0621 1.06
  129.0699 C10H9+ 1 129.0699 0.25
  130.0659 C9H8N+ 1 130.0651 5.81
  130.0778 C10H10+ 1 130.0777 0.74
  131.0856 C10H11+ 1 131.0855 0.65
  141.07 C11H9+ 1 141.0699 1.14
  142.0652 C10H8N+ 1 142.0651 0.74
  143.073 C10H9N+ 1 143.073 0.44
  143.0856 C11H11+ 1 143.0855 0.52
  144.0811 C10H10N+ 1 144.0808 2.04
  144.0934 C11H12+ 1 144.0934 0.65
  154.0653 C11H8N+ 1 154.0651 1.31
  155.0731 C11H9N+ 1 155.073 0.83
  156.081 C11H10N+ 1 156.0808 1.33
  156.0931 C12H12+ 1 156.0934 -1.91
  157.0887 C11H11N+ 1 157.0886 0.67
  158.0966 C11H12N+ 1 158.0964 1.17
  158.1091 C12H14+ 1 158.109 0.47
  160.076 C8H8N4+ 1 160.0743 10.11
  165.07 C13H9+ 1 165.0699 0.59
  166.0778 C13H10+ 1 166.0777 0.33
  168.0808 C12H10N+ 1 168.0808 0.38
  169.076 C11H9N2+ 1 169.076 -0.12
  170.0964 C12H12N+ 1 170.0964 -0.21
  171.1168 C13H15+ 1 171.1168 -0.03
  181.1012 C14H13+ 1 181.1012 -0.11
  182.0964 C13H12N+ 1 182.0964 -0.41
  183.1044 C13H13N+ 1 183.1043 0.61
  195.0919 C13H11N2+ 1 195.0917 0.9
  198.1279 C14H16N+ 1 198.1277 0.71
  209.1075 C14H13N2+ 1 209.1073 0.82
  210.1153 C14H14N2+ 1 210.1151 0.55
  225.1387 C15H17N2+ 1 225.1386 0.27
  228.1257 C12H14N5+ 1 228.1244 5.79
  242.1415 C13H16N5+ 1 242.14 6.2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.0494 6936.3 1
  91.0543 32725.7 6
  103.0543 5658.6 1
  115.0542 45136.9 8
  116.0622 13320.1 2
  117.0575 6900.3 1
  117.0699 7962.4 1
  128.0622 10371.7 1
  129.0699 105271.9 19
  130.0659 22750.5 4
  130.0778 318207.7 58
  131.0856 136084.8 25
  141.07 12998.4 2
  142.0652 222719.1 41
  143.073 29377.2 5
  143.0856 41931.6 7
  144.0811 8534.6 1
  144.0934 5857.3 1
  154.0653 8060 1
  155.0731 11799.8 2
  156.081 68393.2 12
  156.0931 22699.2 4
  157.0887 341177.2 63
  158.0966 43128.9 7
  158.1091 8107.8 1
  160.076 7488.5 1
  165.07 5688.9 1
  166.0778 8078.1 1
  168.0808 66224 12
  169.076 8250.2 1
  170.0964 58297.8 10
  171.1168 47318.4 8
  181.1012 5617.8 1
  182.0964 22896.8 4
  183.1044 77392.6 14
  195.0919 144141.4 26
  198.1279 199676.2 36
  209.1075 237648.6 43
  210.1153 838139.1 154
  225.1387 5408573 999
  228.1257 54136.9 9
  242.1415 22434 4
//