ACCESSION: MSBNK-LCSB-LU017803
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 7948
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7944
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.300 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 6661510.875
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: splash10-0002-9510100000-90d6de9e37599b25220a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.08
68.0494 C4H6N+ 1 68.0495 -1.04
69.0447 C3H5N2+ 1 69.0447 -0.9
70.0651 C4H8N+ 1 70.0651 -0.19
80.0495 C5H6N+ 1 80.0495 -0.16
81.0447 C4H5N2+ 1 81.0447 -0.07
82.0524 C4H6N2+ 1 82.0525 -1.62
83.0603 C4H7N2+ 1 83.0604 -1.01
84.0681 C4H8N2+ 1 84.0682 -0.89
85.076 C4H9N2+ 1 85.076 -0.4
91.0541 C7H7+ 1 91.0542 -1.27
92.0494 C6H6N+ 1 92.0495 -0.79
93.0573 C6H7N+ 1 93.0573 -0.03
94.0651 C6H8N+ 1 94.0651 0.07
95.0603 C5H7N2+ 1 95.0604 -0.51
97.076 C5H9N2+ 1 97.076 -0.19
98.0838 C5H10N2+ 1 98.0838 -0.85
105.0697 C8H9+ 1 105.0699 -1.68
106.0651 C7H8N+ 1 106.0651 0.13
110.0839 C6H10N2+ 1 110.0838 0.46
111.0917 C6H11N2+ 1 111.0917 0.63
112.112 C7H14N+ 1 112.1121 -0.79
115.0541 C9H7+ 1 115.0542 -1.22
117.0699 C9H9+ 1 117.0699 -0.2
121.076 C7H9N2+ 1 121.076 -0.3
122.0837 C7H10N2+ 1 122.0838 -0.94
123.0916 C7H11N2+ 1 123.0917 -0.46
124.0995 C7H12N2+ 1 124.0995 0.13
129.0697 C10H9+ 1 129.0699 -1.02
131.0855 C10H11+ 1 131.0855 -0.14
132.0807 C9H10N+ 1 132.0808 -0.44
133.0648 C9H9O+ 2 133.0648 -0.25
135.0915 C8H11N2+ 1 135.0917 -1.12
137.0709 C7H9N2O+ 2 137.0709 -0.33
143.0854 C11H11+ 1 143.0855 -0.62
145.0647 C10H9O+ 2 145.0648 -0.3
145.1011 C11H13+ 1 145.1012 -0.57
147.0916 C9H11N2+ 1 147.0917 -0.69
150.0913 C9H12NO+ 2 150.0913 -0.27
151.0753 C9H11O2+ 2 151.0754 -0.31
157.0648 C11H9O+ 2 157.0648 0.23
161.096 C11H13O+ 2 161.0961 -0.73
163.0865 C9H11N2O+ 2 163.0866 -0.56
167.1052 C8H13N3O+ 2 167.1053 -0.45
170.0965 C12H12N+ 1 170.0964 0.42
171.0804 C12H11O+ 2 171.0804 -0.33
174.0915 C11H12NO+ 2 174.0913 0.72
174.1025 C10H12N3+ 3 174.1026 -0.53
175.0753 C11H11O2+ 2 175.0754 -0.28
175.1103 C10H13N3+ 3 175.1104 -0.41
176.1181 C10H14N3+ 3 176.1182 -0.48
184.1445 C9H18N3O+ 2 184.1444 0.53
188.1069 C12H14NO+ 3 188.107 -0.31
188.1178 C11H14N3+ 3 188.1182 -2.35
189.0911 C12H13O2+ 2 189.091 0.72
190.1226 C12H16NO+ 3 190.1226 -0.33
192.1018 C11H14NO2+ 2 192.1019 -0.39
201.1262 C12H15N3+ 3 201.126 0.8
206.1176 C12H16NO2+ 2 206.1176 0.02
214.1228 C14H16NO+ 3 214.1226 0.69
214.1337 C13H16N3+ 3 214.1339 -0.6
215.1417 C13H17N3+ 3 215.1417 -0.08
216.1487 C13H18N3+ 4 216.1495 -3.65
221.1397 C11H17N4O+ 3 221.1397 -0.12
223.1676 C12H21N3O+ 3 223.1679 -1.24
227.1543 C15H19N2+ 2 227.1543 0.11
242.129 C14H16N3O+ 3 242.1288 0.76
244.1334 C15H18NO2+ 2 244.1332 1
254.1415 C16H18N2O+ 3 254.1414 0.43
259.1553 C14H19N4O+ 3 259.1553 -0.1
271.144 C16H19N2O2+ 3 271.1441 -0.54
271.1679 C16H21N3O+ 4 271.1679 0
272.1518 C16H20N2O2+ 3 272.1519 -0.47
273.1599 C16H21N2O2+ 3 273.1598 0.39
276.1377 C19H18NO+ 4 276.1383 -2.31
277.202 C15H25N4O+ 3 277.2023 -1.2
289.1785 C16H23N3O2+ 4 289.1785 -0.08
294.1599 C18H20N3O+ 4 294.1601 -0.5
302.1535 C21H20NO+ 4 302.1539 -1.49
306.1487 C20H20NO2+ 3 306.1489 -0.48
315.2178 C18H27N4O+ 3 315.2179 -0.37
320.1646 C21H22NO2+ 3 320.1645 0.23
324.1593 C20H22NO3+ 3 324.1594 -0.25
338.1747 C21H24NO3+ 3 338.1751 -1.14
363.2175 C22H27N4O+ 3 363.2179 -1.25
364.202 C22H26N3O2+ 4 364.202 -0.01
385.2146 C25H27N3O+ 4 385.2149 -0.71
403.2257 C25H29N3O2+ 4 403.2254 0.65
421.2361 C25H31N3O3+ 4 421.236 0.25
495.2757 C31H35N4O2+ 3 495.2755 0.5
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
56.0495 134348.6 19
68.0494 101734.1 14
69.0447 36064.3 5
70.0651 17279.6 2
80.0495 11675 1
81.0447 30652.7 4
82.0524 18319.1 2
83.0603 77205.4 11
84.0681 41735.2 6
85.076 15772.9 2
91.0541 64162.3 9
92.0494 182917.2 26
93.0573 42465.1 6
94.0651 377005.7 54
95.0603 9580.3 1
97.076 6911562 999
98.0838 647239.1 93
105.0697 28991.8 4
106.0651 62393.6 9
110.0839 10601.1 1
111.0917 9761.1 1
112.112 81107.7 11
115.0541 35137 5
117.0699 77140.7 11
121.076 329905.7 47
122.0837 23011.3 3
123.0916 438791.2 63
124.0995 82909.5 11
129.0697 91496.7 13
131.0855 56119.4 8
132.0807 115616.8 16
133.0648 617231.9 89
135.0915 27302.2 3
137.0709 7236 1
143.0854 52947.6 7
145.0647 142671.5 20
145.1011 26166.6 3
147.0916 47626.4 6
150.0913 15368.5 2
151.0753 11360.9 1
157.0648 53021.6 7
161.096 10034.4 1
163.0865 12764.9 1
167.1052 10965.1 1
170.0965 13761.6 1
171.0804 62147.7 8
174.0915 364307.8 52
174.1025 568352.2 82
175.0753 433187.1 62
175.1103 248688.7 35
176.1181 303832.6 43
184.1445 9072.9 1
188.1069 176257.2 25
188.1178 31483.6 4
189.0911 26520 3
190.1226 23335.4 3
192.1018 575044.4 83
201.1262 7112.8 1
206.1176 333445.2 48
214.1228 10535.1 1
214.1337 116516.7 16
215.1417 16630.6 2
216.1487 15343.8 2
221.1397 8144.6 1
223.1676 38984.2 5
227.1543 19580.8 2
242.129 11914.7 1
244.1334 20138.5 2
254.1415 14084.2 2
259.1553 43300.5 6
271.144 109981 15
271.1679 54563.7 7
272.1518 668683.6 96
273.1599 16133 2
276.1377 8263 1
277.202 15324.6 2
289.1785 61511.8 8
294.1599 42657.2 6
302.1535 9930.5 1
306.1487 129020.7 18
315.2178 140348.6 20
320.1646 40839.4 5
324.1593 217533 31
338.1747 35364.7 5
363.2175 17820.7 2
364.202 126414.7 18
385.2146 13629.2 1
403.2257 104522.4 15
421.2361 1103790.4 159
495.2757 12673.8 1
//
