ACCESSION: MSBNK-LCSB-LU041801
RECORD_TITLE: PharmaGSID_48521; 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 418
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6892
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6890
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48521
CH$NAME: (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H49N5O4
CH$EXACT_MASS: 555.3785
CH$SMILES: CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C
CH$IUPAC: InChI=1S/C31H49N5O4/c1-5-6-7-26-21-35(20-25-8-18-39-19-9-25)29(38)40-31(26)12-16-36(17-13-31)30(4)10-14-34(15-11-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m0/s1
CH$LINK: PUBCHEM
CID:44555481
CH$LINK: INCHIKEY
CXXVJZRGOOIVOD-SANMLTNESA-N
CH$LINK: CHEMSPIDER
24677598
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 13.096 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 556.3857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12479388.28125
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: splash10-0a4i-0001090000-aa9e3a5be381b272d982
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0806 C5H10N+ 1 84.0808 -2.03
128.1069 C7H14NO+ 2 128.107 -0.44
154.159 C10H20N+ 1 154.159 -0.36
166.159 C11H20N+ 1 166.159 -0.04
232.1445 C13H18N3O+ 3 232.1444 0.1
238.216 C15H28NO+ 4 238.2165 -2.29
252.232 C16H30NO+ 3 252.2322 -0.72
261.1709 C14H21N4O+ 3 261.171 -0.2
281.2587 C17H33N2O+ 4 281.2587 -0.3
296.2222 C17H30NO3+ 3 296.222 0.76
325.2485 C18H33N2O3+ 4 325.2486 -0.18
337.2482 C17H31N5O2+ 4 337.2472 2.97
379.2957 C22H39N2O3+ 4 379.2955 0.46
385.2962 C23H37N4O+ 3 385.2962 0.07
512.3969 C30H50N5O2+ 1 512.3959 1.87
556.386 C31H50N5O4+ 1 556.3857 0.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
84.0806 9244.2 1
128.1069 118144 13
154.159 346207.3 38
166.159 100664.2 11
232.1445 87076.2 9
238.216 16558.9 1
252.232 16563.8 1
261.1709 70643 7
281.2587 352698 39
296.2222 10620.1 1
325.2485 1709050.6 191
337.2482 91515.5 10
379.2957 28472.8 3
385.2962 146402.1 16
512.3969 80808 9
556.386 8892988 999
//
