ACCESSION: MSBNK-LCSB-LU017852
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 3663
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3661
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 NEGATIVE
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 15.252 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 612.3555
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 711023.109375
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-0290200000-4b2c0887631f61fed38c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0504 C4H6N- 1 68.0506 -1.94
83.0614 C4H7N2- 1 83.0615 -0.76
92.0505 C6H6N- 1 92.0506 -0.39
94.0298 C5H4NO- 2 94.0298 -0.17
114.0924 C6H12NO- 2 114.0924 -0.29
117.0709 C9H9- 1 117.071 -0.28
118.0662 C8H8N- 1 118.0662 -0.34
119.0503 C8H7O- 2 119.0502 0.39
119.0614 C7H7N2- 1 119.0615 -0.21
126.0924 C7H12NO- 2 126.0924 -0.54
130.0661 C9H8N- 1 130.0662 -0.66
133.0767 C8H9N2- 1 133.0771 -3.17
142.0872 C7H12NO2- 2 142.0874 -0.83
143.0865 C11H11- 1 143.0866 -0.54
143.1188 C7H15N2O- 2 143.119 -1.38
144.0455 C9H6NO- 2 144.0455 0.1
146.0609 C9H8NO- 2 146.0611 -1.32
148.0768 C9H10NO- 2 148.0768 0.08
149.0605 C9H9O2- 2 149.0608 -2.32
155.119 C8H15N2O- 2 155.119 -0.06
157.1344 C8H17N2O- 2 157.1346 -1.39
162.0925 C10H12NO- 2 162.0924 0.42
167.1191 C9H15N2O- 2 167.119 0.53
174.0561 C10H8NO2- 2 174.0561 0.5
180.114 C9H14N3O- 3 180.1142 -1.2
202.088 C12H12NO2- 2 202.0874 3.03
202.0985 C11H12N3O- 3 202.0986 -0.38
214.1239 C14H16NO- 3 214.1237 0.83
219.1251 C11H15N4O- 3 219.1251 0.01
234.1609 C13H20N3O- 3 234.1612 -1.03
250.1236 C17H16NO- 3 250.1237 -0.74
252.1392 C17H18NO- 3 252.1394 -0.9
266.1547 C18H20NO- 4 266.155 -1.14
275.1878 C15H23N4O- 3 275.1877 0.16
276.1394 C19H18NO- 4 276.1394 -0.03
419.2816 C26H35N4O- 3 419.2816 -0.11
463.2714 C27H35N4O3- 4 463.2715 -0.03
566.3507 C35H44N5O2- 1 566.35 1.19
584.3603 C35H46N5O3- 1 584.3606 -0.53
594.3465 C36H44N5O3- 1 594.345 2.61
612.3565 C36H46N5O4- 1 612.3555 1.63
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
68.0504 2580.1 1
83.0614 3746.4 2
92.0505 34231.3 20
94.0298 2484.5 1
114.0924 9456.9 5
117.0709 4964.2 2
118.0662 7797.1 4
119.0503 4096.8 2
119.0614 27843.2 16
126.0924 10506.3 6
130.0661 158357.7 94
133.0767 4552.1 2
142.0872 18296.9 10
143.0865 10670.3 6
143.1188 13912.9 8
144.0455 10181 6
146.0609 3684 2
148.0768 128500 76
149.0605 3845.6 2
155.119 68174.4 40
157.1344 3176.9 1
162.0925 18002.7 10
167.1191 23429.8 14
174.0561 4234.9 2
180.114 6069.6 3
202.088 6079.5 3
202.0985 3581.4 2
214.1239 14847.4 8
219.1251 5096.3 3
234.1609 9186.9 5
250.1236 10406.9 6
252.1392 14056.2 8
266.1547 21834.6 13
275.1878 1669439.2 999
276.1394 6887.8 4
419.2816 57720.1 34
463.2714 499792 299
566.3507 16027.9 9
584.3603 82226.2 49
594.3465 9067.1 5
612.3565 13296.9 7
//
