ACCESSION: MSBNK-LCSB-LU121853
RECORD_TITLE: MK-578; LC-ESI-QFT; MS2; CE: 45; 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 1218
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3537
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3535
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: MK-578
CH$NAME: (2R)-2-[[(1R,3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₅H₄₇FN₄O₂
CH$EXACT_MASS: 574.3683
CH$SMILES: CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(C[C@H]2C[C@@H](C[C@@H]2C2=CC=CC(F)=C2)N(C)[C@H](C(C)C)C(O)=O)CC1
CH$IUPAC: InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)/t28-,31+,32-,34-/m1/s1
CH$LINK: PUBCHEM CID:5481119
CH$LINK: INCHIKEY ZTENZJJCFACIAK-ADWVOTLJSA-N
CH$LINK: CHEMSPIDER 4587135

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.675 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 573.361
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1377379.5979
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$SPLASH: splash10-052f-0980000000-e33d405482bdce79adf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0303 C6H4F- 1 95.0303 0.84
  109.0459 C7H6F- 1 109.0459 0.07
  130.0874 C6H12NO2- 3 130.0874 0.52
  157.0771 C10H9N2- 2 157.0771 0.13
  159.0617 C11H8F- 1 159.0616 1.04
  173.0773 C12H10F- 1 173.0772 0.39
  185.1084 C12H13N2- 2 185.1084 0.14
  211.1243 C14H15N2- 2 211.1241 1.05
  240.1508 C15H18N3- 4 240.1506 0.55
  260.1826 C17H23FN- 1 260.182 2.28
  266.1663 C17H20N3- 4 266.1663 0.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  95.0303 2988.8 47
  109.0459 6293.4 100
  130.0874 2496.9 40
  157.0771 31370.6 502
  159.0617 7698.8 123
  173.0773 23326.9 374
  185.1084 8875.2 142
  211.1243 8307.3 133
  240.1508 62305.1 999
  260.1826 3638.9 58
  266.1663 4700.9 75
//