ACCESSION: MSBNK-LCSB-LU041802
RECORD_TITLE: PharmaGSID_48521; 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 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 6879
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6877
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 9278541.84375
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: splash10-0ugi-1921000000-892e9e0521a836836040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.11
66.0338 C4H4N+ 1 66.0338 -0.79
67.0541 C5H7+ 1 67.0542 -2.58
69.0698 C5H9+ 1 69.0699 -1.61
70.065 C4H8N+ 1 70.0651 -1.47
79.0542 C6H7+ 1 79.0542 -0.76
81.0698 C6H9+ 1 81.0699 -0.44
82.0649 C5H8N+ 1 82.0651 -2.37
83.0855 C6H11+ 1 83.0855 -0.31
84.0808 C5H10N+ 1 84.0808 -0.21
93.0698 C7H9+ 1 93.0699 -1.11
95.0855 C7H11+ 1 95.0855 0.09
96.0808 C6H10N+ 1 96.0808 -0.25
97.0648 C6H9O+ 2 97.0648 -0.24
98.0964 C6H12N+ 1 98.0964 -0.65
99.0804 C6H11O+ 2 99.0804 -0.7
110.0964 C7H12N+ 1 110.0964 -0.03
112.112 C7H14N+ 1 112.1121 -1.04
116.1069 C6H14NO+ 2 116.107 -0.93
124.1121 C8H14N+ 1 124.1121 -0.2
125.1325 C9H17+ 1 125.1325 0.3
128.1069 C7H14NO+ 2 128.107 -0.55
135.0552 C7H7N2O+ 2 135.0553 -0.7
137.0708 C7H9N2O+ 2 137.0709 -1.32
137.1325 C10H17+ 1 137.1325 -0.2
142.1225 C8H16NO+ 2 142.1226 -0.66
152.0818 C7H10N3O+ 2 152.0818 -0.01
152.1434 C10H18N+ 1 152.1434 -0.01
154.1589 C10H20N+ 1 154.159 -0.66
164.0819 C8H10N3O+ 2 164.0818 0.1
164.1433 C11H18N+ 1 164.1434 -0.36
166.159 C11H20N+ 1 166.159 -0.41
168.1748 C11H22N+ 1 168.1747 0.54
178.159 C12H20N+ 2 178.159 -0.36
180.1745 C12H22N+ 2 180.1747 -0.83
208.2062 C14H26N+ 2 208.206 1.2
220.2062 C15H26N+ 2 220.206 1.07
232.1443 C13H18N3O+ 3 232.1444 -0.43
238.2164 C15H28NO+ 3 238.2165 -0.43
250.2166 C16H28NO+ 3 250.2165 0.33
252.232 C16H30NO+ 3 252.2322 -0.6
261.1708 C14H21N4O+ 3 261.171 -0.55
264.2323 C17H30NO+ 3 264.2322 0.35
281.2586 C17H33N2O+ 4 281.2587 -0.62
296.2216 C17H30NO3+ 3 296.222 -1.4
325.2485 C18H33N2O3+ 4 325.2486 -0.36
337.2484 C17H31N5O2+ 4 337.2472 3.6
379.2955 C22H39N2O3+ 4 379.2955 -0.18
385.296 C23H37N4O+ 3 385.2962 -0.48
397.2953 C24H37N4O+ 3 397.2962 -2.3
512.3958 C30H50N5O2+ 1 512.3959 -0.16
556.386 C31H50N5O4+ 1 556.3857 0.53
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
55.0542 6798.8 1
66.0338 6191.3 1
67.0541 23030.6 4
69.0698 46163.1 8
70.065 18696.5 3
79.0542 11443.2 2
81.0698 157464.5 30
82.0649 19933.2 3
83.0855 17310.6 3
84.0808 808305.5 155
93.0698 5738.7 1
95.0855 39774.8 7
96.0808 27768.5 5
97.0648 284107.2 54
98.0964 49733.2 9
99.0804 43893.8 8
110.0964 120398.5 23
112.112 30487.9 5
116.1069 39913.7 7
124.1121 107886.3 20
125.1325 29802.8 5
128.1069 3670553 703
135.0552 631457.7 121
137.0708 13772 2
137.1325 210775 40
142.1225 41253.3 7
152.0818 41124 7
152.1434 49123.1 9
154.1589 5209429.5 999
164.0819 20006 3
164.1433 16068.8 3
166.159 1630634.4 312
168.1748 11928.4 2
178.159 12482.3 2
180.1745 10224.8 1
208.2062 19555.6 3
220.2062 20922.5 4
232.1443 1404486.1 269
238.2164 321573.7 61
250.2166 14136 2
252.232 233870.2 44
261.1708 567852.7 108
264.2323 27466.7 5
281.2586 745923.1 143
296.2216 39959.8 7
325.2485 738229.8 141
337.2484 459781.7 88
379.2955 223783.4 42
385.296 241040.7 46
397.2953 20372.2 3
512.3958 41527.2 7
556.386 227892.7 43
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