ACCESSION: MSBNK-LCSB-LU041804
RECORD_TITLE: PharmaGSID_48521; LC-ESI-QFT; MS2; CE: 60; 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 6877
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6875
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8875205.25
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: splash10-00n0-7900000000-51b6d16f5bf03bff0ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.6
53.0386 C4H5+ 1 53.0386 -0.47
53.9974 C2NO+ 1 53.9974 -1.53
55.0178 C3H3O+ 1 55.0178 -0.91
55.0542 C4H7+ 1 55.0542 -0.17
56.0495 C3H6N+ 1 56.0495 -0.37
57.0335 C3H5O+ 1 57.0335 0.49
57.0699 C4H9+ 1 57.0699 0.47
58.0651 C3H8N+ 1 58.0651 0.21
65.0385 C5H5+ 1 65.0386 -0.89
66.0338 C4H4N+ 1 66.0338 -0.79
67.0178 C4H3O+ 1 67.0178 -0.75
67.0542 C5H7+ 1 67.0542 -0.65
68.0494 C4H6N+ 1 68.0495 -1.1
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -1.04
71.049 C4H7O+ 1 71.0491 -1.41
71.0855 C5H11+ 1 71.0855 -0.88
79.0542 C6H7+ 1 79.0542 -0.66
80.0494 C5H6N+ 1 80.0495 -0.92
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 -0.51
83.0729 C5H9N+ 1 83.073 -0.27
83.0855 C6H11+ 1 83.0855 -0.76
84.0808 C5H10N+ 1 84.0808 -0.3
86.0964 C5H12N+ 1 86.0964 -0.32
91.0541 C7H7+ 1 91.0542 -0.92
93.0699 C7H9+ 1 93.0699 0.04
94.0651 C6H8N+ 1 94.0651 -0.24
95.0491 C6H7O+ 2 95.0491 -0.22
95.0729 C6H9N+ 1 95.073 -0.44
95.0855 C7H11+ 1 95.0855 -0.39
96.0807 C6H10N+ 1 96.0808 -0.33
97.0648 C6H9O+ 2 97.0648 -0.16
98.0964 C6H12N+ 1 98.0964 -0.41
99.0804 C6H11O+ 2 99.0804 -0.47
100.0757 C5H10NO+ 2 100.0757 0.13
105.045 C6H5N2+ 1 105.0447 2.56
107.0603 C6H7N2+ 1 107.0604 -0.83
107.0856 C8H11+ 1 107.0855 0.26
108.0444 C6H6NO+ 2 108.0444 -0.23
108.0807 C7H10N+ 1 108.0808 -0.81
109.0761 C6H9N2+ 1 109.076 1.08
109.0886 C7H11N+ 1 109.0886 0.08
109.1011 C8H13+ 1 109.1012 -0.37
110.06 C6H8NO+ 2 110.06 -0.23
110.0964 C7H12N+ 1 110.0964 -0.1
112.112 C7H14N+ 1 112.1121 -0.43
114.0914 C6H12NO+ 2 114.0913 0.79
122.0965 C8H12N+ 1 122.0964 0.36
123.1042 C8H13N+ 1 123.1043 -0.79
123.1168 C9H15+ 1 123.1168 -0.01
124.1121 C8H14N+ 1 124.1121 -0.14
125.0709 C6H9N2O+ 2 125.0709 -0.44
125.1325 C9H17+ 1 125.1325 0.18
126.0913 C7H12NO+ 2 126.0913 -0.19
126.1276 C8H16N+ 1 126.1277 -1.23
128.1069 C7H14NO+ 2 128.107 -0.44
135.0552 C7H7N2O+ 2 135.0553 -0.7
137.0711 C7H9N2O+ 2 137.0709 1.36
137.1324 C10H17+ 1 137.1325 -0.42
138.1277 C9H16N+ 1 138.1277 -0.37
140.1433 C9H18N+ 1 140.1434 -0.44
142.1225 C8H16NO+ 2 142.1226 -1.19
147.0552 C8H7N2O+ 2 147.0553 -0.85
150.128 C10H16N+ 1 150.1277 1.99
152.0818 C7H10N3O+ 2 152.0818 -0.11
152.1432 C10H18N+ 1 152.1434 -0.91
154.1589 C10H20N+ 1 154.159 -0.56
164.082 C8H10N3O+ 2 164.0818 0.93
164.1433 C11H18N+ 1 164.1434 -0.45
166.159 C11H20N+ 1 166.159 -0.23
168.1745 C11H22N+ 1 168.1747 -0.92
176.0815 C9H10N3O+ 3 176.0818 -1.8
180.1742 C12H22N+ 2 180.1747 -2.78
196.1695 C12H22NO+ 3 196.1696 -0.39
232.1444 C13H18N3O+ 3 232.1444 -0.1
238.2163 C15H28NO+ 3 238.2165 -0.82
252.2316 C16H30NO+ 4 252.2322 -2.35
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0022 25388.7 6
53.0386 43418.1 11
53.9974 4783.3 1
55.0178 15287.6 3
55.0542 90847.7 23
56.0495 131647 33
57.0335 26371.6 6
57.0699 29485.3 7
58.0651 28708 7
65.0385 24340.5 6
66.0338 706194.4 180
67.0178 42642 10
67.0542 580150.3 147
68.0494 34899.4 8
69.0698 711477.3 181
70.0651 294960.9 75
71.049 40260.5 10
71.0855 13426.7 3
79.0542 422094.2 107
80.0494 79342.9 20
81.0698 1000345.6 255
82.0651 327523.1 83
83.0729 30267.3 7
83.0855 117691.2 30
84.0808 552536 140
86.0964 7180.3 1
91.0541 7685.9 1
93.0699 35302.3 9
94.0651 22593.2 5
95.0491 22039.8 5
95.0729 39067.6 9
95.0855 134573.6 34
96.0807 134661.8 34
97.0648 1832283.6 467
98.0964 213569.3 54
99.0804 379781.8 96
100.0757 10276 2
105.045 8609.3 2
107.0603 53463 13
107.0856 14113.7 3
108.0444 11440.6 2
108.0807 62738.5 15
109.0761 10322.4 2
109.0886 42599.5 10
109.1011 10829.5 2
110.06 21114.1 5
110.0964 338657.6 86
112.112 502146.3 128
114.0914 5528.1 1
122.0965 13558.5 3
123.1042 13788.9 3
123.1168 11688.2 2
124.1121 166113.3 42
125.0709 101456.5 25
125.1325 7116.8 1
126.0913 14458.6 3
126.1276 4691.3 1
128.1069 2215862.5 564
135.0552 3917984.8 999
137.0711 23800.6 6
137.1324 13492.1 3
138.1277 10503.6 2
140.1433 9475 2
142.1225 5023.2 1
147.0552 10044.3 2
150.128 7876.1 2
152.0818 95640.2 24
152.1432 47568.7 12
154.1589 1002973 255
164.082 32115.5 8
164.1433 12704.8 3
166.159 553929.2 141
168.1745 11264.3 2
176.0815 13539.1 3
180.1742 4682.6 1
196.1695 6054 1
232.1444 67784.6 17
238.2163 47754.7 12
252.2316 7487.5 1
//
