ACCESSION: MSBNK-LCSB-LU016605
RECORD_TITLE: Anastrozole; LC-ESI-QFT; MS2; CE: 75; 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 7592
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7590
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7800589.34375
MS$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$SPLASH: splash10-06vl-0940000000-85eb7b06c7c3d9ec7f22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.02
55.0542 C4H7+ 1 55.0542 0.02
68.0495 C4H6N+ 1 68.0495 -0.11
79.0542 C6H7+ 1 79.0542 0.23
89.0384 C7H5+ 1 89.0386 -1.59
90.0463 C7H6+ 1 90.0464 -0.7
91.0542 C7H7+ 1 91.0542 0.18
92.0621 C7H8+ 1 92.0621 1.04
93.0697 C7H9+ 1 93.0699 -2.39
102.0467 C8H6+ 1 102.0464 3.02
103.0542 C8H7+ 1 103.0542 -0.6
104.062 C8H8+ 1 104.0621 -0.19
105.0699 C8H9+ 1 105.0699 0.08
115.0542 C9H7+ 1 115.0542 0.02
116.0494 C8H6N+ 1 116.0495 -0.97
116.0621 C9H8+ 1 116.0621 0.12
117.0572 C8H7N+ 1 117.0573 -0.73
117.0699 C9H9+ 1 117.0699 0.1
118.065 C8H8N+ 1 118.0651 -0.88
119.0857 C9H11+ 1 119.0855 1.51
128.062 C10H8+ 1 128.0621 -0.13
129.0699 C10H9+ 1 129.0699 -0.1
130.0657 C9H8N+ 1 130.0651 4.05
130.0777 C10H10+ 1 130.0777 0.04
131.0855 C10H11+ 1 131.0855 0.07
133.0647 C7H7N3+ 1 133.0634 9.59
140.0493 C10H6N+ 1 140.0495 -1.25
140.0619 C11H8+ 1 140.0621 -0.83
141.0572 C10H7N+ 1 141.0573 -1
141.0699 C11H9+ 1 141.0699 -0.16
142.0652 C10H8N+ 1 142.0651 0.31
143.0729 C10H9N+ 1 143.073 -0.2
143.0855 C11H11+ 1 143.0855 -0.44
144.0806 C10H10N+ 1 144.0808 -1.03
144.0932 C11H12+ 1 144.0934 -0.84
145.0649 C8H7N3+ 1 145.0634 9.87
145.1013 C11H13+ 1 145.1012 0.66
153.0574 C11H7N+ 1 153.0573 0.5
153.0695 C12H9+ 1 153.0699 -2.61
154.0651 C11H8N+ 1 154.0651 0.12
155.0602 C10H7N2+ 1 155.0604 -1.42
155.0729 C11H9N+ 1 155.073 -0.06
155.0848 C12H11+ 1 155.0855 -4.6
156.0809 C11H10N+ 1 156.0808 0.65
156.0929 C12H12+ 1 156.0934 -3.08
157.0886 C11H11N+ 1 157.0886 0.18
158.0965 C11H12N+ 1 158.0964 0.49
158.1088 C12H14+ 1 158.109 -1.56
160.0756 C8H8N4+ 1 160.0743 7.83
165.0698 C13H9+ 1 165.0699 -0.71
166.0651 C12H8N+ 1 166.0651 0.07
166.0777 C13H10+ 1 166.0777 0.06
167.073 C12H9N+ 1 167.073 0.09
168.0808 C12H10N+ 1 168.0808 -0.07
169.0648 C10H7N3+ 1 169.0634 8.29
169.076 C11H9N2+ 1 169.076 0.15
169.0882 C12H11N+ 1 169.0886 -2.31
169.1012 C13H13+ 1 169.1012 -0.16
170.0964 C12H12N+ 1 170.0964 -0.39
171.1043 C12H13N+ 1 171.1043 0.17
171.1168 C13H15+ 1 171.1168 -0.12
172.1117 C12H14N+ 1 172.1121 -2.21
178.065 C13H8N+ 1 178.0651 -0.49
179.0599 C12H7N2+ 1 179.0604 -2.5
180.0681 C12H8N2+ 1 180.0682 -0.52
181.0764 C12H9N2+ 1 181.076 2.28
181.0888 C13H11N+ 1 181.0886 1.34
181.1011 C14H13+ 1 181.1012 -0.28
182.0965 C13H12N+ 1 182.0964 0.51
183.1043 C13H13N+ 1 183.1043 0.11
184.1118 C13H14N+ 1 184.1121 -1.36
192.0805 C14H10N+ 1 192.0808 -1.39
193.0764 C13H9N2+ 1 193.076 2.13
194.0841 C13H10N2+ 1 194.0838 1.35
195.0917 C13H11N2+ 1 195.0917 0.12
196.1116 C14H14N+ 1 196.1121 -2.28
197.1078 C13H13N2+ 1 197.1073 2.41
198.1277 C14H16N+ 1 198.1277 0.02
208.1001 C14H12N2+ 1 208.0995 2.85
209.1074 C14H13N2+ 1 209.1073 0.16
210.1151 C14H14N2+ 1 210.1151 -0.03
225.1386 C15H17N2+ 1 225.1386 -0.14
227.1174 C12H13N5+ 1 227.1165 3.71
228.1256 C12H14N5+ 1 228.1244 5.59
242.1414 C13H16N5+ 1 242.14 5.82
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0386 3593.1 2
55.0542 3792 2
68.0495 18572.3 13
79.0542 5719.5 4
89.0384 3240.4 2
90.0463 4223.7 3
91.0542 131781.4 96
92.0621 3188.2 2
93.0697 2643.6 1
102.0467 5084.6 3
103.0542 32092.2 23
104.062 3901.4 2
105.0699 11997.7 8
115.0542 317389.5 233
116.0494 14841.6 10
116.0621 65083.3 47
117.0572 28614.8 21
117.0699 28280.4 20
118.065 8453.5 6
119.0857 4197.6 3
128.062 65153.4 47
129.0699 441402.4 324
130.0657 53038.7 38
130.0777 577051.4 423
131.0855 217749.7 159
133.0647 2959.3 2
140.0493 16970.1 12
140.0619 2851.4 2
141.0572 15732.1 11
141.0699 111229.5 81
142.0652 1064140.8 781
143.0729 70184.2 51
143.0855 108566.7 79
144.0806 13916.1 10
144.0932 11650.4 8
145.0649 5766.2 4
145.1013 7375.8 5
153.0574 11267.1 8
153.0695 5375.7 3
154.0651 55178.9 40
155.0602 8143.3 5
155.0729 68592 50
155.0848 15044.8 11
156.0809 186165 136
156.0929 69377.5 50
157.0886 378521.2 277
158.0965 65041.4 47
158.1088 8910.1 6
160.0756 38446.9 28
165.0698 14521.2 10
166.0651 5325.2 3
166.0777 10898.1 8
167.073 34906.7 25
168.0808 407941.8 299
169.0648 6638.7 4
169.076 28349.6 20
169.0882 12958.8 9
169.1012 3585.9 2
170.0964 93994.3 69
171.1043 5617.4 4
171.1168 51084.8 37
172.1117 3751.9 2
178.065 8750.5 6
179.0599 2969.3 2
180.0681 7811.4 5
181.0764 3654.9 2
181.0888 6231.2 4
181.1011 4846.4 3
182.0965 79501.5 58
183.1043 166893.5 122
184.1118 8218.9 6
192.0805 3435.9 2
193.0764 2935.7 2
194.0841 17842.1 13
195.0917 587755.7 431
196.1116 5104.1 3
197.1078 3741.1 2
198.1277 169445.6 124
208.1001 3677.6 2
209.1074 566696.6 416
210.1151 917714.7 673
225.1386 1360682.2 999
227.1174 2971.9 2
228.1256 63991.3 46
242.1414 22486.9 16
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