ACCESSION: MSBNK-LCSB-LU017805
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 75; 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 7953
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7951
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 9526680
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: splash10-0002-9300000000-97c057d748f9b1cbf8fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.88
53.0386 C4H5+ 1 53.0386 1.3
54.0339 C3H4N+ 1 54.0338 0.71
55.0178 C3H3O+ 1 55.0178 -0.29
56.0495 C3H6N+ 1 56.0495 0.19
57.0573 C3H7N+ 1 57.0573 -0.05
57.0699 C4H9+ 1 57.0699 0.71
65.0386 C5H5+ 1 65.0386 -0.4
67.0542 C5H7+ 1 67.0542 -0.6
68.0494 C4H6N+ 1 68.0495 -0.48
69.0447 C3H5N2+ 1 69.0447 -0.57
69.0572 C4H7N+ 1 69.0573 -1.6
70.0651 C4H8N+ 1 70.0651 -0.19
79.0542 C6H7+ 1 79.0542 -0.09
80.0495 C5H6N+ 1 80.0495 0.22
81.0447 C4H5N2+ 1 81.0447 0.31
82.0525 C4H6N2+ 1 82.0525 -0.32
82.0651 C5H8N+ 1 82.0651 -0.45
83.0603 C4H7N2+ 1 83.0604 -0.37
84.0683 C4H8N2+ 1 84.0682 0.93
85.0761 C4H9N2+ 1 85.076 0.77
91.0542 C7H7+ 1 91.0542 -0.01
92.0495 C6H6N+ 1 92.0495 -0.04
93.0573 C6H7N+ 1 93.0573 0.22
94.0651 C6H8N+ 1 94.0651 0.24
95.0491 C6H7O+ 2 95.0491 -0.48
95.0603 C5H7N2+ 1 95.0604 -0.35
95.0728 C6H9N+ 1 95.073 -1.5
96.0443 C5H6NO+ 2 96.0444 -0.96
96.0683 C5H8N2+ 1 96.0682 1.05
96.0809 C6H10N+ 1 96.0808 1.25
97.076 C5H9N2+ 1 97.076 0.05
98.0838 C5H10N2+ 1 98.0838 -0.61
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 0.06
106.0651 C7H8N+ 1 106.0651 -0.23
107.0604 C6H7N2+ 1 107.0604 0.42
108.0683 C6H8N2+ 1 108.0682 0.52
108.0809 C7H10N+ 1 108.0808 0.85
109.076 C6H9N2+ 1 109.076 -0.21
110.06 C6H8NO+ 2 110.06 0.03
110.0839 C6H10N2+ 1 110.0838 0.32
111.0917 C6H11N2+ 1 111.0917 0.15
115.0542 C9H7+ 1 115.0542 -0.16
117.0571 C8H7N+ 1 117.0573 -1.42
117.0699 C9H9+ 1 117.0699 -0.07
118.0652 C8H8N+ 1 118.0651 0.32
119.0607 C7H7N2+ 1 119.0604 2.5
120.0808 C8H10N+ 1 120.0808 0.4
121.076 C7H9N2+ 1 121.076 -0.17
122.06 C7H8NO+ 2 122.06 -0.27
122.0838 C7H10N2+ 1 122.0838 -0.38
123.0916 C7H11N2+ 1 123.0917 -0.4
124.0997 C7H12N2+ 1 124.0995 1.73
128.062 C10H8+ 1 128.0621 -0.58
129.0699 C10H9+ 1 129.0699 -0.2
131.0855 C10H11+ 1 131.0855 0.09
132.0807 C9H10N+ 1 132.0808 -0.32
133.0648 C9H9O+ 2 133.0648 -0.14
135.0917 C8H11N2+ 1 135.0917 0.01
143.0856 C11H11+ 1 143.0855 0.34
145.0648 C10H9O+ 2 145.0648 -0.19
145.0759 C9H9N2+ 1 145.076 -0.63
145.101 C11H13+ 1 145.1012 -0.88
146.0968 C10H12N+ 1 146.0964 2.71
147.0917 C9H11N2+ 1 147.0917 -0.07
153.0697 C12H9+ 1 153.0699 -0.99
155.0604 C10H7N2+ 1 155.0604 -0.12
156.0809 C11H10N+ 1 156.0808 0.67
157.0648 C11H9O+ 2 157.0648 0.04
163.0865 C9H11N2O+ 2 163.0866 -0.46
171.0803 C12H11O+ 2 171.0804 -0.95
171.0918 C11H11N2+ 1 171.0917 0.99
174.0914 C11H12NO+ 2 174.0913 0.54
174.1026 C10H12N3+ 2 174.1026 0.18
175.0753 C11H11O2+ 2 175.0754 -0.28
175.1103 C10H13N3+ 3 175.1104 -0.76
176.1182 C10H14N3+ 2 176.1182 -0.04
188.1183 C11H14N3+ 3 188.1182 0.24
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0022 9054 1
53.0386 11343.2 1
54.0339 21776.8 3
55.0178 38168.7 5
56.0495 323677.8 47
57.0573 7631.9 1
57.0699 8385.7 1
65.0386 136876.6 20
67.0542 30019.5 4
68.0494 839507.8 124
69.0447 282854.5 41
69.0572 28224.2 4
70.0651 111798.9 16
79.0542 85194.9 12
80.0495 86964.7 12
81.0447 44237.4 6
82.0525 102501.5 15
82.0651 33239 4
83.0603 409426.8 60
84.0683 63237.8 9
85.0761 8351.5 1
91.0542 451332.9 66
92.0495 1068553.1 157
93.0573 186492.8 27
94.0651 417564.6 61
95.0491 19140.5 2
95.0603 24433.9 3
95.0728 6885.8 1
96.0443 21013.5 3
96.0683 14484.6 2
96.0809 14379.7 2
97.076 6763168 999
98.0838 142477.5 21
103.0543 54476.8 8
105.0699 302171.2 44
106.0651 187844 27
107.0604 14514.7 2
108.0683 11123.5 1
108.0809 17920.9 2
109.076 52988.3 7
110.06 45955 6
110.0839 17851.1 2
111.0917 9159.4 1
115.0542 187281.1 27
117.0571 20502.4 3
117.0699 297669.8 43
118.0652 7674.3 1
119.0607 7017.3 1
120.0808 7779 1
121.076 290391.2 42
122.06 8909.3 1
122.0838 21250.5 3
123.0916 182081 26
124.0997 34261 5
128.062 87891.8 12
129.0699 549573.2 81
131.0855 107039.1 15
132.0807 91442.9 13
133.0648 673881.6 99
135.0917 27104.1 4
143.0856 65431.8 9
145.0648 103113.3 15
145.0759 10128.5 1
145.101 18159.6 2
146.0968 7648.9 1
147.0917 32542.9 4
153.0697 11443.9 1
155.0604 11857.8 1
156.0809 7542.3 1
157.0648 318075 46
163.0865 10674.6 1
171.0803 29937.6 4
171.0918 7740.7 1
174.0914 31628.4 4
174.1026 58606.4 8
175.0753 65724 9
175.1103 39002.9 5
176.1182 53434.4 7
188.1183 11648.9 1
//
