ACCESSION: MSBNK-LCSB-LU017804
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 60; 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 7922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7919
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9572456.03125
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: splash10-0002-9400000000-49054c6a6c9b2dad48eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.7
55.0178 C3H3O+ 1 55.0178 -0.29
56.0495 C3H6N+ 1 56.0495 0.06
57.0699 C4H9+ 1 57.0699 0.71
65.0385 C5H5+ 1 65.0386 -0.52
67.0541 C5H7+ 1 67.0542 -1.74
68.0494 C4H6N+ 1 68.0495 -0.48
69.0447 C3H5N2+ 1 69.0447 -0.57
69.0573 C4H7N+ 1 69.0573 0.16
70.0651 C4H8N+ 1 70.0651 -0.51
79.0543 C6H7+ 1 79.0542 0.78
80.0495 C5H6N+ 1 80.0495 0.03
81.0447 C4H5N2+ 1 81.0447 0.03
82.0525 C4H6N2+ 1 82.0525 -0.51
82.065 C5H8N+ 1 82.0651 -1.47
83.0604 C4H7N2+ 1 83.0604 -0.09
84.0682 C4H8N2+ 1 84.0682 -0.25
85.0761 C4H9N2+ 1 85.076 1.22
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 -0.04
93.0573 C6H7N+ 1 93.0573 0.3
94.0652 C6H8N+ 1 94.0651 0.32
95.0604 C5H7N2+ 1 95.0604 0.7
96.0445 C5H6NO+ 1 96.0444 1.66
96.081 C6H10N+ 1 96.0808 2.76
97.076 C5H9N2+ 1 97.076 0.05
98.0838 C5H10N2+ 1 98.0838 -0.46
103.0543 C8H7+ 1 103.0542 0.72
105.0699 C8H9+ 1 105.0699 -0.08
106.0651 C7H8N+ 1 106.0651 0.13
108.081 C7H10N+ 1 108.0808 2.05
109.0761 C6H9N2+ 1 109.076 0.84
110.0602 C6H8NO+ 2 110.06 1.2
110.084 C6H10N2+ 1 110.0838 1.22
111.0917 C6H11N2+ 1 111.0917 -0.05
112.1118 C7H14N+ 1 112.1121 -2.62
115.0542 C9H7+ 1 115.0542 -0.56
117.0699 C9H9+ 1 117.0699 -0.14
121.076 C7H9N2+ 1 121.076 -0.04
122.0837 C7H10N2+ 1 122.0838 -1.31
123.0916 C7H11N2+ 1 123.0917 -0.21
124.0995 C7H12N2+ 1 124.0995 0.01
128.0617 C10H8+ 1 128.0621 -2.97
129.0699 C10H9+ 1 129.0699 -0.2
131.0856 C10H11+ 1 131.0855 0.21
132.0808 C9H10N+ 1 132.0808 0.26
133.0648 C9H9O+ 2 133.0648 -0.14
135.0916 C8H11N2+ 1 135.0917 -0.67
143.0856 C11H11+ 1 143.0855 0.34
145.0648 C10H9O+ 2 145.0648 0.23
145.0759 C9H9N2+ 1 145.076 -0.53
145.1012 C11H13+ 1 145.1012 -0.15
146.0966 C10H12N+ 1 146.0964 1.04
147.0807 C10H11O+ 2 147.0804 1.92
147.0917 C9H11N2+ 1 147.0917 -0.07
153.0696 C12H9+ 1 153.0699 -1.59
157.0648 C11H9O+ 2 157.0648 0.23
159.0917 C10H11N2+ 1 159.0917 0.44
161.0962 C11H13O+ 2 161.0961 0.97
163.0869 C9H11N2O+ 2 163.0866 1.69
167.1053 C8H13N3O+ 2 167.1053 -0.26
170.0966 C12H12N+ 1 170.0964 0.87
171.0804 C12H11O+ 2 171.0804 0.03
171.0917 C11H11N2+ 1 171.0917 -0.08
174.0915 C11H12NO+ 2 174.0913 1.16
174.1027 C10H12N3+ 2 174.1026 0.44
175.0754 C11H11O2+ 2 175.0754 0.16
175.1103 C10H13N3+ 3 175.1104 -0.33
176.1182 C10H14N3+ 2 176.1182 -0.13
188.1071 C12H14NO+ 3 188.107 0.75
188.1184 C11H14N3+ 2 188.1182 0.81
189.0911 C12H13O2+ 2 189.091 0.4
190.1227 C12H16NO+ 3 190.1226 0.31
192.1019 C11H14NO2+ 2 192.1019 -0.15
201.1261 C12H15N3+ 3 201.126 0.12
206.1176 C12H16NO2+ 2 206.1176 0.09
214.134 C13H16N3+ 3 214.1339 0.39
215.1421 C13H17N3+ 3 215.1417 1.91
227.1543 C15H19N2+ 2 227.1543 0.31
244.1333 C15H18NO2+ 2 244.1332 0.37
271.1444 C16H19N2O2+ 3 271.1441 1.26
272.1518 C16H20N2O2+ 3 272.1519 -0.35
294.16 C18H20N3O+ 4 294.1601 -0.29
306.1488 C20H20NO2+ 3 306.1489 -0.18
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
54.0339 14866.8 1
55.0178 17523.4 1
56.0495 212969.8 24
57.0699 9639.7 1
65.0385 40746.9 4
67.0541 16238.1 1
68.0494 403345.3 45
69.0447 147715.7 16
69.0573 11562.5 1
70.0651 62784.5 7
79.0543 28237.7 3
80.0495 47155.4 5
81.0447 59157.1 6
82.0525 58323.1 6
82.065 17608.7 2
83.0604 243742.7 27
84.0682 69091.9 7
85.0761 14643.9 1
91.0542 261398.6 29
92.0495 786774.1 89
93.0573 141064.9 16
94.0652 469791.4 53
95.0604 20951.5 2
96.0445 13936.6 1
96.081 11220.5 1
97.076 8768869 999
98.0838 317815 36
103.0543 18319.9 2
105.0699 124976.7 14
106.0651 202894.1 23
108.081 17869.6 2
109.0761 33686.6 3
110.0602 16978.9 1
110.084 15274.8 1
111.0917 9856.1 1
112.1118 16996 1
115.0542 106656.9 12
117.0699 223853.2 25
121.076 378695.6 43
122.0837 31787.6 3
123.0916 375994.7 42
124.0995 66576.7 7
128.0617 27020.7 3
129.0699 357167.5 40
131.0856 111615.4 12
132.0808 124029.6 14
133.0648 969600.6 110
135.0916 45511.2 5
143.0856 88194.8 10
145.0648 167591.6 19
145.0759 10209.3 1
145.1012 31352.6 3
146.0966 11998.9 1
147.0807 8797.8 1
147.0917 61294 6
153.0696 9225.9 1
157.0648 350348.2 39
159.0917 10270.6 1
161.0962 10938.6 1
163.0869 15937.2 1
167.1053 14450.5 1
170.0966 13348.1 1
171.0804 81855.9 9
171.0917 12722.5 1
174.0915 211061.4 24
174.1027 245231 27
175.0754 398390.6 45
175.1103 142933 16
176.1182 186135.8 21
188.1071 32408 3
188.1184 30304.5 3
189.0911 16033.3 1
190.1227 17668.7 2
192.1019 75725.2 8
201.1261 11421.4 1
206.1176 84107.5 9
214.134 30525.1 3
215.1421 15710.1 1
227.1543 10229.7 1
244.1333 12055 1
271.1444 23251.9 2
272.1518 73715.9 8
294.16 9645.7 1
306.1488 28318.3 3
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