ACCESSION: MSBNK-LCSB-LU017806
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 90; 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 7884
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7882
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8192861.25
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: splash10-0002-9200000000-c00f2c06e5a5ce8a708a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.41
53.0386 C4H5+ 1 53.0386 -0.07
54.0338 C3H4N+ 1 54.0338 0.07
55.0179 C3H3O+ 1 55.0178 0.48
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 -0.15
57.0573 C3H7N+ 1 57.0573 0.56
57.0699 C4H9+ 1 57.0699 -0.09
58.065 C3H8N+ 1 58.0651 -1.59
65.0385 C5H5+ 1 65.0386 -0.64
67.0542 C5H7+ 1 67.0542 -0.94
68.0494 C4H6N+ 1 68.0495 -0.59
69.0447 C3H5N2+ 1 69.0447 -0.57
69.0572 C4H7N+ 1 69.0573 -1.49
70.0651 C4H8N+ 1 70.0651 -0.73
72.0444 C3H6NO+ 1 72.0444 -0.12
77.0385 C6H5+ 1 77.0386 -0.85
79.0542 C6H7+ 1 79.0542 -0.48
80.0494 C5H6N+ 1 80.0495 -0.35
81.0337 C5H5O+ 1 81.0335 2.04
81.0447 C4H5N2+ 1 81.0447 -0.16
81.0573 C5H7N+ 1 81.0573 -0.39
82.0525 C4H6N2+ 1 82.0525 -0.04
82.0651 C5H8N+ 1 82.0651 -0.36
83.0603 C4H7N2+ 1 83.0604 -0.37
84.0682 C4H8N2+ 1 84.0682 -0.34
91.0542 C7H7+ 1 91.0542 0.07
92.0494 C6H6N+ 1 92.0495 -0.37
93.0573 C6H7N+ 1 93.0573 -0.03
94.0651 C6H8N+ 1 94.0651 -0.01
95.0491 C6H7O+ 2 95.0491 0
95.0603 C5H7N2+ 1 95.0604 -0.43
95.0729 C6H9N+ 1 95.073 -1.02
96.0444 C5H6NO+ 2 96.0444 0.47
96.068 C5H8N2+ 1 96.0682 -1.58
96.0809 C6H10N+ 1 96.0808 1.73
97.076 C5H9N2+ 1 97.076 -0.11
98.0838 C5H10N2+ 1 98.0838 -0.61
103.0542 C8H7+ 1 103.0542 -0.02
105.0699 C8H9+ 1 105.0699 -0.08
106.0651 C7H8N+ 1 106.0651 -0.58
107.0605 C6H7N2+ 1 107.0604 0.92
108.0683 C6H8N2+ 1 108.0682 1.02
108.0809 C7H10N+ 1 108.0808 1.49
109.076 C6H9N2+ 1 109.076 -0.42
110.0601 C6H8NO+ 2 110.06 0.16
110.084 C6H10N2+ 1 110.0838 1.57
115.0542 C9H7+ 1 115.0542 -0.29
116.062 C9H8+ 1 116.0621 -0.31
117.0572 C8H7N+ 1 117.0573 -0.44
117.0698 C9H9+ 1 117.0699 -0.33
118.0651 C8H8N+ 1 118.0651 -0.13
119.0603 C7H7N2+ 1 119.0604 -0.58
121.076 C7H9N2+ 1 121.076 -0.23
122.06 C7H8NO+ 2 122.06 -0.46
122.0837 C7H10N2+ 1 122.0838 -1.38
123.0916 C7H11N2+ 1 123.0917 -0.34
124.0996 C7H12N2+ 1 124.0995 0.62
128.062 C10H8+ 1 128.0621 -0.34
129.0698 C10H9+ 1 129.0699 -0.43
130.0652 C9H8N+ 1 130.0651 0.56
131.0855 C10H11+ 1 131.0855 -0.14
132.0807 C9H10N+ 1 132.0808 -0.55
133.0647 C9H9O+ 2 133.0648 -0.37
135.0916 C8H11N2+ 1 135.0917 -0.22
141.0701 C11H9+ 1 141.0699 1.82
143.0855 C11H11+ 1 143.0855 -0.4
145.0647 C10H9O+ 2 145.0648 -0.4
145.076 C9H9N2+ 1 145.076 -0.21
145.1012 C11H13+ 1 145.1012 0.17
147.0916 C9H11N2+ 1 147.0917 -0.38
149.0707 C8H9N2O+ 2 149.0709 -1.4
153.0697 C12H9+ 1 153.0699 -0.89
155.0602 C10H7N2+ 1 155.0604 -1
157.0648 C11H9O+ 2 157.0648 0.14
171.0803 C12H11O+ 2 171.0804 -0.6
171.0918 C11H11N2+ 1 171.0917 0.9
174.1025 C10H12N3+ 3 174.1026 -0.7
175.0756 C11H11O2+ 2 175.0754 1.29
175.1105 C10H13N3+ 2 175.1104 0.63
176.118 C10H14N3+ 3 176.1182 -1
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0022 16634.2 3
53.0386 25372.9 5
54.0338 51724.4 10
55.0179 64233.2 12
55.0542 7285.7 1
56.0495 482548.9 95
57.0573 12831.9 2
57.0699 11615 2
58.065 5164.5 1
65.0385 337832 66
67.0542 60200.3 11
68.0494 1370329.5 271
69.0447 465790.8 92
69.0572 38401.7 7
70.0651 173271.8 34
72.0444 7467.3 1
77.0385 6006.3 1
79.0542 199208.7 39
80.0494 114595.7 22
81.0337 5877.5 1
81.0447 62982.3 12
81.0573 7075.6 1
82.0525 147811.8 29
82.0651 34099.8 6
83.0603 448628.9 88
84.0682 48709.7 9
91.0542 668387.3 132
92.0494 1235753.1 244
93.0573 229261.2 45
94.0651 376911.5 74
95.0491 56874.9 11
95.0603 46944.9 9
95.0729 11543.4 2
96.0444 38060.6 7
96.068 21084.2 4
96.0809 15424.1 3
97.076 5040583 999
98.0838 87171.4 17
103.0542 143324.1 28
105.0699 468995.2 92
106.0651 131965.7 26
107.0605 18010.8 3
108.0683 17396.6 3
108.0809 14748.9 2
109.076 46778.8 9
110.0601 81748.4 16
110.084 5719.6 1
115.0542 273361 54
116.062 9050.4 1
117.0572 31791.6 6
117.0698 295441.9 58
118.0651 10128.9 2
119.0603 16016.3 3
121.076 249345.5 49
122.06 11953 2
122.0837 8881.1 1
123.0916 87515.4 17
124.0996 12961.1 2
128.062 208332.2 41
129.0698 642862 127
130.0652 16757.8 3
131.0855 58305.7 11
132.0807 55793.6 11
133.0647 382154.8 75
135.0916 19669.3 3
141.0701 8450.6 1
143.0855 37554.2 7
145.0647 54614.1 10
145.076 10195.4 2
145.1012 9393 1
147.0916 13529.1 2
149.0707 7813.9 1
153.0697 16790.8 3
155.0602 32508 6
157.0648 122652.3 24
171.0803 7680.4 1
171.0918 8186.2 1
174.1025 16203.6 3
175.0756 5646.6 1
175.1105 7183.2 1
176.118 11933.1 2
//
