ACCESSION: MSBNK-LCSB-LU017853
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 45; 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 3684
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3682
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 443295.328125
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: splash10-004l-3940000000-6e88123b3beaad136d7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0505 C3H6N- 1 56.0506 -0.92
57.0345 C3H5O- 1 57.0346 -2.31
58.0298 C2H4NO- 1 58.0298 -0.75
66.0349 C4H4N- 1 66.0349 -1.1
68.0506 C4H6N- 1 68.0506 0.75
70.0298 C3H4NO- 1 70.0298 -0.46
72.0455 C3H6NO- 1 72.0455 -0.16
81.0458 C4H5N2- 1 81.0458 -0.29
83.0615 C4H7N2- 1 83.0615 0.07
84.0455 C4H6NO- 1 84.0455 -0.15
91.0553 C7H7- 1 91.0553 -0.07
92.0506 C6H6N- 1 92.0506 0.02
94.0298 C5H4NO- 2 94.0298 -0.82
98.0974 C6H12N- 1 98.0975 -1.09
100.0768 C5H10NO- 2 100.0768 -0.3
109.0407 C5H5N2O- 2 109.0407 -0.43
114.0924 C6H12NO- 2 114.0924 0.11
117.0457 C7H5N2- 1 117.0458 -0.75
117.071 C9H9- 1 117.071 0.38
118.0665 C8H8N- 1 118.0662 2.05
119.0615 C7H7N2- 1 119.0615 -0.14
126.0924 C7H12NO- 2 126.0924 -0.06
128.0505 C9H6N- 1 128.0506 -0.49
130.0662 C9H8N- 1 130.0662 -0.07
131.0503 C9H7O- 2 131.0502 0.12
131.0615 C8H7N2- 1 131.0615 0.33
133.0772 C8H9N2- 1 133.0771 0.84
140.1079 C8H14NO- 2 140.1081 -1.49
141.1032 C7H13N2O- 2 141.1033 -0.68
142.0871 C7H12NO2- 2 142.0874 -1.69
143.0865 C11H11- 1 143.0866 -1.07
143.119 C7H15N2O- 2 143.119 0.43
144.0455 C9H6NO- 2 144.0455 0.42
145.0656 C10H9O- 2 145.0659 -2.11
145.0771 C9H9N2- 1 145.0771 -0.45
146.061 C9H8NO- 2 146.0611 -0.8
147.0564 C8H7N2O- 2 147.0564 -0.23
147.0926 C9H11N2- 1 147.0928 -1.23
148.0768 C9H10NO- 2 148.0768 0.08
149.0609 C9H9O2- 2 149.0608 0.55
155.119 C8H15N2O- 2 155.119 0.03
156.0454 C10H6NO- 2 156.0455 -0.66
157.1345 C8H17N2O- 2 157.1346 -0.8
162.0925 C10H12NO- 2 162.0924 0.32
167.119 C9H15N2O- 2 167.119 0.07
174.0559 C10H8NO2- 2 174.0561 -0.99
180.1143 C9H14N3O- 2 180.1142 0.16
202.0874 C12H12NO2- 2 202.0874 0.31
202.0985 C11H12N3O- 3 202.0986 -0.38
214.1237 C14H16NO- 3 214.1237 -0.02
219.1249 C11H15N4O- 3 219.1251 -1.04
234.1603 C13H20N3O- 4 234.1612 -3.83
250.124 C17H16NO- 3 250.1237 1.09
252.14 C17H18NO- 3 252.1394 2.25
266.155 C18H20NO- 3 266.155 0.01
275.1879 C15H23N4O- 3 275.1877 0.5
276.1389 C19H18NO- 4 276.1394 -1.91
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
56.0505 6827.2 17
57.0345 3112.5 7
58.0298 9070.3 23
66.0349 2737.9 7
68.0506 19075.3 48
70.0298 5789.7 14
72.0455 4754 12
81.0458 9548.6 24
83.0615 4421.2 11
84.0455 5257.1 13
91.0553 9762.6 24
92.0506 201668.2 515
94.0298 12529.8 32
98.0974 3662 9
100.0768 5463.6 13
109.0407 15629.9 39
114.0924 18152.7 46
117.0457 18127.5 46
117.071 9644.9 24
118.0665 11605.1 29
119.0615 132744.8 339
126.0924 23455.2 59
128.0505 6103.2 15
130.0662 148603.3 379
131.0503 4840.5 12
131.0615 4157.6 10
133.0772 16210.5 41
140.1079 3146.3 8
141.1032 3677.1 9
142.0871 11992.1 30
143.0865 9277.9 23
143.119 36022.6 92
144.0455 11834.4 30
145.0656 6475.4 16
145.0771 4620.5 11
146.061 10075.9 25
147.0564 2976.4 7
147.0926 6874.1 17
148.0768 72140.5 184
149.0609 3526.4 9
155.119 83384.3 213
156.0454 2177.3 5
157.1345 7172.8 18
162.0925 45196.8 115
167.119 54674.7 139
174.0559 3722.8 9
180.1143 8335.2 21
202.0874 2511.2 6
202.0985 4990 12
214.1237 3576.1 9
219.1249 22906.4 58
234.1603 3093.5 7
250.124 4489.1 11
252.14 4672.1 11
266.155 3570.1 9
275.1879 390722.1 999
276.1389 2691.4 6
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