ACCESSION: MSBNK-LCSB-LU017802
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 30; 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 178
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7938
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7936
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Indinavir
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C36H47N5O4
CH$EXACT_MASS: 613.3628
CH$SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
CH$IUPAC: InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
CH$LINK: CAS
157810-81-6
CH$LINK: CHEBI
44032
CH$LINK: KEGG
C07051
CH$LINK: PUBCHEM
CID:5362440
CH$LINK: INCHIKEY
CBVCZFGXHXORBI-PXQQMZJSSA-N
CH$LINK: CHEMSPIDER
4515036
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.300 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 614.3701
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6869451.625
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: splash10-00di-0223900000-5c4e9468a69b4e61821b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.08
85.076 C4H9N2+ 1 85.076 0.23
92.0495 C6H6N+ 1 92.0495 0.54
94.0651 C6H8N+ 1 94.0651 -0.33
97.0761 C5H9N2+ 1 97.076 0.36
98.0839 C5H10N2+ 1 98.0838 0.09
112.112 C7H14N+ 1 112.1121 -1.06
117.0697 C9H9+ 1 117.0699 -1.31
121.0761 C7H9N2+ 1 121.076 0.46
123.0916 C7H11N2+ 1 123.0917 -0.27
124.0997 C7H12N2+ 1 124.0995 1.24
132.0808 C9H10N+ 1 132.0808 0.14
133.0648 C9H9O+ 2 133.0648 0.09
143.0855 C11H11+ 1 143.0855 -0.19
145.065 C10H9O+ 2 145.0648 1.6
145.101 C11H13+ 1 145.1012 -1.2
150.0913 C9H12NO+ 2 150.0913 0.03
170.0962 C12H12N+ 2 170.0964 -1.46
171.0804 C12H11O+ 2 171.0804 -0.06
174.1026 C10H12N3+ 2 174.1026 0
175.0757 C11H11O2+ 2 175.0754 1.73
175.1104 C10H13N3+ 2 175.1104 -0.24
176.1182 C10H14N3+ 2 176.1182 0.04
184.1443 C9H18N3O+ 3 184.1444 -0.72
188.107 C12H14NO+ 3 188.107 0.26
189.0912 C12H13O2+ 2 189.091 0.96
190.1227 C12H16NO+ 3 190.1226 0.15
192.102 C11H14NO2+ 2 192.1019 0.49
206.1176 C12H16NO2+ 2 206.1176 0.16
214.1338 C13H16N3+ 3 214.1339 -0.18
216.1492 C13H18N3+ 3 216.1495 -1.32
221.1398 C11H17N4O+ 3 221.1397 0.29
254.1411 C16H18N2O+ 4 254.1414 -1.19
259.1554 C14H19N4O+ 3 259.1553 0.13
271.1441 C16H19N2O2+ 4 271.1441 -0.09
271.1681 C16H21N3O+ 3 271.1679 0.79
272.1518 C16H20N2O2+ 3 272.1519 -0.35
273.1599 C16H21N2O2+ 3 273.1598 0.39
276.1384 C19H18NO+ 4 276.1383 0.34
277.2023 C15H25N4O+ 3 277.2023 -0.1
289.1784 C16H23N3O2+ 4 289.1785 -0.19
294.1596 C18H20N3O+ 4 294.1601 -1.54
302.1539 C21H20NO+ 4 302.1539 -0.08
306.1487 C20H20NO2+ 3 306.1489 -0.38
315.218 C18H27N4O+ 3 315.2179 0.11
320.1646 C21H22NO2+ 3 320.1645 0.32
324.1594 C20H22NO3+ 3 324.1594 0.03
338.1751 C21H24NO3+ 3 338.1751 0.12
346.1915 C22H24N3O+ 4 346.1914 0.19
363.218 C22H27N4O+ 3 363.2179 0.26
364.202 C22H26N3O2+ 4 364.202 -0.01
385.2154 C25H27N3O+ 4 385.2149 1.51
403.2257 C25H29N3O2+ 4 403.2254 0.58
421.2361 C25H31N3O3+ 4 421.236 0.25
465.2863 C27H37N4O3+ 4 465.286 0.64
495.2757 C31H35N4O2+ 3 495.2755 0.44
513.2862 C31H37N4O3+ 4 513.286 0.38
523.2707 C32H35N4O3+ 3 523.2704 0.64
578.349 C36H44N5O2+ 1 578.349 0.1
596.3597 C36H46N5O3+ 1 596.3595 0.35
614.3703 C36H48N5O4+ 1 614.3701 0.38
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
56.0495 40837.2 7
85.076 25144.6 4
92.0495 9668.8 1
94.0651 75718.3 13
97.0761 266206.4 48
98.0839 93302.2 16
112.112 17316.1 3
117.0697 7039.3 1
121.0761 20200.6 3
123.0916 27091.1 4
124.0997 5533.5 1
132.0808 73349.7 13
133.0648 119044.1 21
143.0855 9619.9 1
145.065 27546.4 5
145.101 10691.3 1
150.0913 18778 3
170.0962 9349.1 1
171.0804 8669.9 1
174.1026 274368.8 49
175.0757 7412.5 1
175.1104 79019.2 14
176.1182 164179.3 29
184.1443 21206.1 3
188.107 840945.4 152
189.0912 17127.2 3
190.1227 7402.2 1
192.102 46446 8
206.1176 243021.3 44
214.1338 63911.9 11
216.1492 6891.9 1
221.1398 30387.7 5
254.1411 7571.6 1
259.1554 16695.3 3
271.1441 72919.6 13
271.1681 15128.1 2
272.1518 474875 86
273.1599 40237.5 7
276.1384 10060 1
277.2023 485501.2 88
289.1784 43275.5 7
294.1596 8815.9 1
302.1539 21516.9 3
306.1487 29732.6 5
315.218 359921.9 65
320.1646 264442.2 48
324.1594 77249.6 14
338.1751 251429.2 45
346.1915 44490 8
363.218 56035.2 10
364.202 1394653.1 253
385.2154 30115.4 5
403.2257 335115.7 60
421.2361 5498896 999
465.2863 542514.1 98
495.2757 307560 55
513.2862 337221.2 61
523.2707 9954.8 1
578.349 8410.2 1
596.3597 168743.3 30
614.3703 180155.2 32
//
