ACCESSION: MSBNK-LCSB-LU017851
RECORD_TITLE: Indinavir; LC-ESI-QFT; MS2; CE: 15; 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 3661
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3659
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 686233.828125
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$SPLASH: splash10-03di-0000219000-2f0cbf1902b744978702
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0665 C9H8N- 1 130.0662 2.51
  148.077 C9H10NO- 2 148.0768 1.63
  275.1879 C15H23N4O- 3 275.1877 0.72
  419.281 C26H35N4O- 3 419.2816 -1.63
  463.2716 C27H35N4O3- 4 463.2715 0.23
  566.3494 C35H44N5O2- 1 566.35 -1.19
  584.3607 C35H46N5O3- 1 584.3606 0.1
  594.345 C36H44N5O3- 1 594.345 0.04
  612.3554 C36H46N5O4- 1 612.3555 -0.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  130.0665 3076 1
  148.077 11321 4
  275.1879 35046.4 12
  419.281 9729.7 3
  463.2716 653268.9 238
  566.3494 3182.3 1
  584.3607 89325 32
  594.345 242988.3 88
  612.3554 2735296 999
//