ACCESSION: MSBNK-LCSB-LU017856
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 3703
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3700
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15.252 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 781277.8361816
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$SPLASH: splash10-014l-9600000000-db5760275402d3f254f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0191 C3H2N- 1 52.0193 -3.04
  56.0506 C3H6N- 1 56.0506 0.17
  57.0346 C3H5O- 1 57.0346 0.3
  58.0299 C2H4NO- 1 58.0298 1.02
  66.0351 C4H4N- 1 66.0349 2.37
  68.0507 C4H6N- 1 68.0506 1.98
  70.0299 C3H4NO- 1 70.0298 0.19
  72.0456 C3H6NO- 1 72.0455 1.42
  81.022 C4H3NO- 1 81.022 -0.69
  84.0453 C4H6NO- 2 84.0455 -1.87
  92.0506 C6H6N- 1 92.0506 0.27
  94.0297 C5H4NO- 2 94.0298 -1.71
  115.0552 C9H7- 1 115.0553 -1.23
  117.0459 C7H5N2- 1 117.0458 0.75
  119.0503 C8H7O- 2 119.0502 0.78
  119.0614 C7H7N2- 1 119.0615 -0.53
  126.0924 C7H12NO- 2 126.0924 -0.66
  128.0506 C9H6N- 1 128.0506 0.22
  131.0616 C8H7N2- 1 131.0615 1.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  52.0191 2814.4 71
  56.0506 8353.8 212
  57.0346 3080 78
  58.0299 4651.1 118
  66.0351 2203.8 56
  68.0507 3722.3 94
  70.0299 7371.3 187
  72.0456 2482 63
  81.022 3602.3 91
  84.0453 2627.2 66
  92.0506 39313.6 999
  94.0297 3840.7 97
  115.0552 2532.8 64
  117.0459 36322.3 922
  119.0503 3227.3 82
  119.0614 6912.2 175
  126.0924 2283.2 58
  128.0506 6597 167
  131.0616 2517.4 63
//