ACCESSION: MSBNK-LCSB-LU016606
RECORD_TITLE: Anastrozole; LC-ESI-QFT; MS2; CE: 90; 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 7606
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7604
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8549458.375
MS$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$SPLASH: splash10-00kf-0910000000-7b68f214966f8f58f55e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.94
55.0542 C4H7+ 1 55.0542 -0.53
68.0494 C4H6N+ 1 68.0495 -0.56
79.0541 C6H7+ 1 79.0542 -1.22
89.0387 C7H5+ 1 89.0386 0.98
90.0465 C7H6+ 1 90.0464 0.99
91.0542 C7H7+ 1 91.0542 0.01
92.0622 C7H8+ 1 92.0621 1.12
93.0698 C7H9+ 1 93.0699 -1.24
102.0463 C8H6+ 1 102.0464 -0.87
103.0542 C8H7+ 1 103.0542 -0.15
104.0617 C8H8+ 1 104.0621 -3.41
105.0699 C8H9+ 1 105.0699 0.22
115.0542 C9H7+ 1 115.0542 -0.04
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.2
117.0573 C8H7N+ 1 117.0573 0.25
117.0698 C9H9+ 1 117.0699 -0.49
118.0651 C8H8N+ 1 118.0651 -0.36
119.0852 C9H11+ 1 119.0855 -2.53
128.062 C10H8+ 1 128.0621 -0.01
129.0698 C10H9+ 1 129.0699 -0.34
130.0653 C9H8N+ 1 130.0651 1.7
130.0777 C10H10+ 1 130.0777 -0.08
131.0855 C10H11+ 1 131.0855 -0.17
133.0647 C7H7N3+ 1 133.0634 9.47
140.0495 C10H6N+ 1 140.0495 -0.05
140.0622 C11H8+ 1 140.0621 1.02
141.0574 C10H7N+ 1 141.0573 0.4
141.0699 C11H9+ 1 141.0699 0.06
142.0651 C10H8N+ 1 142.0651 0.1
143.073 C10H9N+ 1 143.073 0.44
143.0855 C11H11+ 1 143.0855 -0.33
144.0807 C10H10N+ 1 144.0808 -0.6
144.0933 C11H12+ 1 144.0934 -0.52
145.0648 C8H7N3+ 1 145.0634 9.14
145.101 C11H13+ 1 145.1012 -1.23
153.0573 C11H7N+ 1 153.0573 0.1
153.0697 C12H9+ 1 153.0699 -1.32
154.0651 C11H8N+ 1 154.0651 -0.18
155.0609 C10H7N2+ 1 155.0604 3.11
155.0729 C11H9N+ 1 155.073 -0.06
155.0852 C12H11+ 1 155.0855 -1.94
156.0809 C11H10N+ 1 156.0808 0.55
156.0928 C12H12+ 1 156.0934 -3.57
157.0885 C11H11N+ 1 157.0886 -0.4
158.0966 C11H12N+ 1 158.0964 0.97
158.1088 C12H14+ 1 158.109 -1.36
160.0757 C8H8N4+ 1 160.0743 8.59
165.0698 C13H9+ 1 165.0699 -0.43
166.0652 C12H8N+ 1 166.0651 0.16
166.0777 C13H10+ 1 166.0777 0.15
167.073 C12H9N+ 1 167.073 0.09
168.0807 C12H10N+ 1 168.0808 -0.16
169.0647 C10H7N3+ 1 169.0634 7.47
169.076 C11H9N2+ 1 169.076 -0.12
169.0886 C12H11N+ 1 169.0886 0.04
170.0963 C12H12N+ 1 170.0964 -0.75
171.1168 C13H15+ 1 171.1168 -0.38
178.0651 C13H8N+ 1 178.0651 -0.07
179.0601 C12H7N2+ 1 179.0604 -1.57
180.0683 C12H8N2+ 1 180.0682 0.75
181.0757 C12H9N2+ 1 181.076 -1.85
181.0888 C13H11N+ 1 181.0886 0.92
181.101 C14H13+ 1 181.1012 -0.95
182.0965 C13H12N+ 1 182.0964 0.26
183.1043 C13H13N+ 1 183.1043 0.44
184.1123 C13H14N+ 1 184.1121 1.37
192.0806 C14H10N+ 1 192.0808 -0.68
193.0761 C13H9N2+ 1 193.076 0.47
194.084 C13H10N2+ 1 194.0838 0.73
195.0917 C13H11N2+ 1 195.0917 -0.04
198.1277 C14H16N+ 1 198.1277 -0.29
208.0998 C14H12N2+ 1 208.0995 1.23
209.1073 C14H13N2+ 1 209.1073 -0.06
210.1151 C14H14N2+ 1 210.1151 -0.32
225.1385 C15H17N2+ 1 225.1386 -0.48
227.1176 C12H13N5+ 1 227.1165 4.85
228.1256 C12H14N5+ 1 228.1244 5.32
242.1415 C13H16N5+ 1 242.14 6.01
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0386 9595.8 7
55.0542 3289 2
68.0494 10078.4 7
79.0541 6340.6 4
89.0387 6110.9 4
90.0465 9751.1 7
91.0542 172371.7 128
92.0622 2525.3 1
93.0698 3059.5 2
102.0463 13183.4 9
103.0542 49226.4 36
104.0617 3645.9 2
105.0699 12212.2 9
115.0542 933494.5 694
116.0495 69493.9 51
116.062 83445 62
117.0573 28250.3 21
117.0698 33715 25
118.0651 9312.2 6
119.0852 2727.9 2
128.062 172756.1 128
129.0698 644609.4 479
130.0653 44430.6 33
130.0777 302409.5 225
131.0855 118674.6 88
133.0647 8023.8 5
140.0495 86811.4 64
140.0622 5006.6 3
141.0574 52952.8 39
141.0699 356261.4 265
142.0651 1342562.5 999
143.073 67700.3 50
143.0855 90215.8 67
144.0807 11942.1 8
144.0933 4695.7 3
145.0648 27018.1 20
145.101 6736 5
153.0573 92143.2 68
153.0697 9556.5 7
154.0651 137704.2 102
155.0609 28759.2 21
155.0729 93789.6 69
155.0852 46542.1 34
156.0809 169145.2 125
156.0928 49955.3 37
157.0885 144670.5 107
158.0966 29874.6 22
158.1088 4405.1 3
160.0757 30042.7 22
165.0698 24042.8 17
166.0652 20269.3 15
166.0777 4515.7 3
167.073 136299.2 101
168.0807 665552.4 495
169.0647 34714 25
169.076 34383.8 25
169.0886 8361.1 6
170.0963 48491.1 36
171.1168 21695.7 16
178.0651 15946.1 11
179.0601 19725.8 14
180.0683 23112.1 17
181.0757 8953.7 6
181.0888 8589.9 6
181.101 2377.2 1
182.0965 113439.8 84
183.1043 80012.7 59
184.1123 7649.8 5
192.0806 8277.1 6
193.0761 15220.4 11
194.084 73293.1 54
195.0917 461463.5 343
198.1277 35553.4 26
208.0998 3012.7 2
209.1073 483032.3 359
210.1151 240536.5 178
225.1385 124589.8 92
227.1176 2785.6 2
228.1256 22457.4 16
242.1415 7430.4 5
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