ACCESSION: MSBNK-LCSB-LU017855
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 3668
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3666
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15.252 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 748952.078125
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$SPLASH: splash10-014l-8900000000-e6fdabf72da03cf5b207
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -1.72
  56.0505 C3H6N- 1 56.0506 -0.78
  57.0345 C3H5O- 1 57.0346 -0.84
  58.0298 C2H4NO- 1 58.0298 0.04
  68.0505 C4H6N- 1 68.0506 -0.49
  70.0298 C3H4NO- 1 70.0298 -0.24
  81.022 C4H3NO- 1 81.022 0.44
  84.0456 C4H6NO- 1 84.0455 0.94
  87.0564 C3H7N2O- 1 87.0564 0.34
  91.0555 C7H7- 1 91.0553 1.69
  92.0506 C6H6N- 1 92.0506 0.44
  94.0299 C5H4NO- 1 94.0298 1.05
  100.0768 C5H10NO- 2 100.0768 0.62
  109.0408 C5H5N2O- 2 109.0407 0.27
  115.0553 C9H7- 1 115.0553 -0.03
  117.0459 C7H5N2- 1 117.0458 0.36
  117.0711 C9H9- 1 117.071 1.35
  119.0504 C8H7O- 2 119.0502 1.61
  119.0614 C7H7N2- 1 119.0615 -0.27
  126.0924 C7H12NO- 2 126.0924 0.01
  128.0505 C9H6N- 1 128.0506 -0.61
  130.0663 C9H8N- 1 130.0662 0.75
  131.0503 C9H7O- 2 131.0502 0.23
  131.0617 C8H7N2- 1 131.0615 1.49
  143.1188 C7H15N2O- 2 143.119 -1.27
  145.0659 C10H9O- 2 145.0659 0.1
  145.0772 C9H9N2- 1 145.0771 0.4
  146.0611 C9H8NO- 2 146.0611 -0.28
  147.0564 C8H7N2O- 2 147.0564 -0.23
  148.077 C9H10NO- 2 148.0768 1.73
  162.0926 C10H12NO- 2 162.0924 0.98
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  52.0192 3143 37
  56.0505 14717.5 174
  57.0345 2417.4 28
  58.0298 8660 102
  68.0505 7073 83
  70.0298 9974.7 118
  81.022 3749 44
  84.0456 5194.3 61
  87.0564 6143.7 72
  91.0555 2745.3 32
  92.0506 84409.9 999
  94.0299 6142.7 72
  100.0768 2139.6 25
  109.0408 2610 30
  115.0553 3760.9 44
  117.0459 51073.9 604
  117.0711 3390.4 40
  119.0504 3557.9 42
  119.0614 33878.4 400
  126.0924 8285.5 98
  128.0505 10763.8 127
  130.0663 17181.1 203
  131.0503 3617 42
  131.0617 4232 50
  143.1188 5130.2 60
  145.0659 2948.2 34
  145.0772 2860.5 33
  146.0611 3006.9 35
  147.0564 3541 41
  148.077 3892.7 46
  162.0926 3388.5 40
//