ACCESSION: MSBNK-LCSB-LU121802
RECORD_TITLE: MK-578; LC-ESI-QFT; MS2; CE: 30; 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 7625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7623
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.569 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 575.3756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4411618.25
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: splash10-0006-0000900000-c3f59b6fbf6990aec9f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -1.03
70.065 C4H8N+ 1 70.0651 -1.39
79.0542 C6H7+ 3 79.0542 -0.28
86.0964 C5H12N+ 3 86.0964 -0.04
91.0542 C7H7+ 3 91.0542 -0.59
98.0965 C6H12N+ 3 98.0964 0.3
109.0449 C7H6F+ 1 109.0448 0.61
132.1019 C6H14NO2+ 3 132.1019 -0.02
147.0605 C10H8F+ 1 147.0605 0.57
175.0917 C12H12F+ 1 175.0918 -0.03
187.1233 C12H15N2+ 2 187.123 1.87
206.1338 C13H17FN+ 1 206.134 -0.76
239.1544 C16H19N2+ 2 239.1543 0.39
258.166 C17H21FN+ 1 258.1653 2.72
270.1962 C17H24N3+ 4 270.1965 -0.91
282.1964 C18H24N3+ 4 282.1965 -0.25
304.1711 C18H23FNO2+ 4 304.1707 1.2
306.1866 C18H25FNO2+ 4 306.1864 0.72
416.2496 C27H31FN3+ 4 416.2497 -0.05
444.2811 C34H36+ 4 444.2812 -0.18
529.3699 C34H46FN4+ 2 529.3701 -0.35
575.376 C35H48FN4O2+ 1 575.3756 0.76
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0651 18563.5 3
70.065 14130.1 2
79.0542 6652.5 1
86.0964 58536.2 10
91.0542 10168.2 1
98.0965 55786.3 10
109.0449 33911 6
132.1019 27080 4
147.0605 16180.8 2
175.0917 45500.9 8
187.1233 7013.2 1
206.1338 26592.8 4
239.1544 9706.3 1
258.166 8262.3 1
270.1962 52122.4 9
282.1964 238406 42
304.1711 10881.5 1
306.1866 17136.6 3
416.2496 11371.8 2
444.2811 5548312.5 999
529.3699 7387.9 1
575.376 84594.4 15
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