ACCESSION: MSBNK-LCSB-LU017854
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 3664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3662
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.252 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 752456.53125
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$SPLASH: splash10-00kf-5900000000-1de109464c406e6be908
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0505 C3H6N- 1 56.0506 -2.14
  57.0346 C3H5O- 1 57.0346 0.17
  58.0298 C2H4NO- 1 58.0298 -1.28
  66.0351 C4H4N- 1 66.0349 2.02
  68.0506 C4H6N- 1 68.0506 0.19
  70.0299 C3H4NO- 1 70.0298 1.5
  72.0455 C3H6NO- 1 72.0455 0.05
  81.022 C4H3NO- 1 81.022 -0.31
  81.0459 C4H5N2- 1 81.0458 1.4
  84.0456 C4H6NO- 1 84.0455 1.03
  87.0565 C3H7N2O- 1 87.0564 1.22
  91.0554 C7H7- 1 91.0553 0.85
  92.0506 C6H6N- 1 92.0506 0.19
  94.03 C5H4NO- 1 94.0298 1.21
  98.0974 C6H12N- 1 98.0975 -0.78
  109.0407 C5H5N2O- 2 109.0407 -0.08
  114.0925 C6H12NO- 2 114.0924 0.58
  115.0555 C9H7- 1 115.0553 1.95
  117.0459 C7H5N2- 1 117.0458 0.29
  117.0712 C9H9- 1 117.071 1.74
  118.0663 C8H8N- 1 118.0662 1.02
  119.0615 C7H7N2- 1 119.0615 -0.14
  126.0924 C7H12NO- 2 126.0924 0.07
  128.0506 C9H6N- 1 128.0506 0.58
  130.0662 C9H8N- 1 130.0662 -0.07
  131.0501 C9H7O- 2 131.0502 -1.28
  131.0616 C8H7N2- 1 131.0615 1.14
  133.0773 C8H9N2- 1 133.0771 1.19
  140.1084 C8H14NO- 2 140.1081 1.99
  141.1033 C7H13N2O- 2 141.1033 -0.14
  142.0874 C7H12NO2- 2 142.0874 0.67
  143.1189 C7H15N2O- 2 143.119 -0.63
  144.0456 C9H6NO- 2 144.0455 0.73
  145.066 C10H9O- 2 145.0659 0.84
  145.0772 C9H9N2- 1 145.0771 0.71
  146.0613 C9H8NO- 2 146.0611 1.29
  147.0563 C8H7N2O- 2 147.0564 -0.54
  147.093 C9H11N2- 1 147.0928 1.78
  148.0769 C9H10NO- 2 148.0768 0.49
  155.119 C8H15N2O- 2 155.119 0.03
  156.0457 C10H6NO- 2 156.0455 1.39
  157.1345 C8H17N2O- 2 157.1346 -0.71
  162.0925 C10H12NO- 2 162.0924 0.32
  167.119 C9H15N2O- 2 167.119 0.25
  180.1142 C9H14N3O- 3 180.1142 -0.35
  219.125 C11H15N4O- 3 219.1251 -0.48
  275.1877 C15H23N4O- 3 275.1877 -0.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.0505 10392.9 68
  57.0346 2776.2 18
  58.0298 10668.1 69
  66.0351 2775.4 18
  68.0506 18198.5 119
  70.0299 8391 55
  72.0455 3391 22
  81.022 2812.4 18
  81.0459 8083.5 53
  84.0456 5351.1 35
  87.0565 7091.8 46
  91.0554 7532.3 49
  92.0506 152296.8 999
  94.03 8688.3 56
  98.0974 2354.3 15
  109.0407 10631.2 69
  114.0925 6485.8 42
  115.0555 3068.7 20
  117.0459 44658.8 292
  117.0712 5335.5 34
  118.0663 4342.9 28
  119.0615 96932.9 635
  126.0924 20496.6 134
  128.0506 10587.5 69
  130.0662 66160.1 433
  131.0501 3887.6 25
  131.0616 7102.6 46
  133.0773 5796.4 38
  140.1084 2240.8 14
  141.1033 3760 24
  142.0874 2356.8 15
  143.1189 22211.2 145
  144.0456 4145 27
  145.066 8277.9 54
  145.0772 7137.6 46
  146.0613 6457.7 42
  147.0563 3009.1 19
  147.093 2328.6 15
  148.0769 18871.5 123
  155.119 25598.3 167
  156.0457 3253.5 21
  157.1345 2359.4 15
  162.0925 19927.4 130
  167.119 12192.6 79
  180.1142 4817.7 31
  219.125 10450.3 68
  275.1877 29190 191
//