ACCESSION: MSBNK-LCSB-LU041805
RECORD_TITLE: PharmaGSID_48521; LC-ESI-QFT; MS2; CE: 75; 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 6849
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6848
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11524722.25
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: splash10-014r-9400000000-90aa3bbd533ee67eb3d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.17
53.9975 C2NO+ 1 53.9974 0.95
55.0178 C3H3O+ 1 55.0178 -0.29
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 -0.17
57.0335 C3H5O+ 1 57.0335 0.02
57.0699 C4H9+ 1 57.0699 0.14
58.0652 C3H8N+ 1 58.0651 0.6
65.0385 C5H5+ 1 65.0386 -0.65
66.0338 C4H4N+ 1 66.0338 -0.44
67.0178 C4H3O+ 1 67.0178 -0.64
67.0542 C5H7+ 1 67.0542 -0.65
68.0494 C4H6N+ 1 68.0495 -0.54
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.71
71.0491 C4H7O+ 1 71.0491 -0.98
71.0855 C5H11+ 1 71.0855 -0.12
74.0964 C4H12N+ 1 74.0964 -0.69
77.0385 C6H5+ 1 77.0386 -1.57
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -0.35
81.0699 C6H9+ 1 81.0699 -0.16
82.0651 C5H8N+ 1 82.0651 -0.14
83.0729 C5H9N+ 1 83.073 -0.36
83.0855 C6H11+ 1 83.0855 -0.58
84.0808 C5H10N+ 1 84.0808 -0.03
86.0965 C5H12N+ 1 86.0964 0.65
91.0541 C7H7+ 1 91.0542 -1.43
93.0699 C7H9+ 1 93.0699 -0.12
94.0651 C6H8N+ 1 94.0651 -0.48
95.0492 C6H7O+ 2 95.0491 0.34
95.073 C6H9N+ 1 95.073 0.36
95.0855 C7H11+ 1 95.0855 -0.07
96.0808 C6H10N+ 1 96.0808 -0.17
97.0648 C6H9O+ 2 97.0648 0.16
98.0964 C6H12N+ 1 98.0964 -0.18
99.0804 C6H11O+ 2 99.0804 -0.32
100.0758 C5H10NO+ 2 100.0757 0.66
105.0446 C6H5N2+ 1 105.0447 -1.29
105.0697 C8H9+ 1 105.0699 -1.56
107.0603 C6H7N2+ 1 107.0604 -0.26
107.0857 C8H11+ 1 107.0855 1.4
108.0443 C6H6NO+ 2 108.0444 -0.59
108.0807 C7H10N+ 1 108.0808 -0.24
109.0761 C6H9N2+ 1 109.076 0.38
109.0886 C7H11N+ 1 109.0886 -0.27
109.1011 C8H13+ 1 109.1012 -0.3
110.06 C6H8NO+ 2 110.06 -0.5
110.0964 C7H12N+ 1 110.0964 -0.1
112.1121 C7H14N+ 1 112.1121 -0.23
122.0963 C8H12N+ 1 122.0964 -0.64
123.1041 C8H13N+ 1 123.1043 -0.85
123.1168 C9H15+ 1 123.1168 -0.44
124.1121 C8H14N+ 1 124.1121 -0.14
125.0709 C6H9N2O+ 2 125.0709 -0.02
126.0911 C7H12NO+ 2 126.0913 -1.7
126.1278 C8H16N+ 1 126.1277 0.71
128.107 C7H14NO+ 2 128.107 -0.2
134.0714 C7H8N3+ 2 134.0713 0.7
135.0552 C7H7N2O+ 2 135.0553 -0.36
137.0704 C7H9N2O+ 2 137.0709 -4.21
138.1274 C9H16N+ 1 138.1277 -2.14
139.0865 C7H11N2O+ 2 139.0866 -0.71
140.1434 C9H18N+ 1 140.1434 0.32
147.0552 C8H7N2O+ 2 147.0553 -0.75
150.128 C10H16N+ 1 150.1277 2.09
152.0817 C7H10N3O+ 2 152.0818 -0.92
152.1435 C10H18N+ 1 152.1434 0.59
154.159 C10H20N+ 1 154.159 -0.27
164.0819 C8H10N3O+ 2 164.0818 0.38
164.1433 C11H18N+ 1 164.1434 -0.45
166.159 C11H20N+ 1 166.159 0.05
232.1443 C13H18N3O+ 3 232.1444 -0.63
238.216 C15H28NO+ 4 238.2165 -2.29
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0022 50958 17
53.0386 101980.6 34
53.9975 9990.7 3
55.0178 33399.9 11
55.0542 219246.5 74
56.0495 162730.6 55
57.0335 45626.6 15
57.0699 31598.9 10
58.0652 35908.9 12
65.0385 45765.6 15
66.0338 2010401.1 684
67.0178 144626.7 49
67.0542 852462 290
68.0494 83514.2 28
69.0698 999377.7 340
70.0651 397532.7 135
71.0491 50268.7 17
71.0855 9638.2 3
74.0964 3760.4 1
77.0385 4288.1 1
79.0542 759218.8 258
80.0494 261736 89
81.0699 958424.9 326
82.0651 539001.5 183
83.0729 61692.8 20
83.0855 116832.4 39
84.0808 394449.4 134
86.0965 5998.4 2
91.0541 17930.4 6
93.0699 42508.7 14
94.0651 64310.9 21
95.0492 41801.7 14
95.073 86388.6 29
95.0855 120411.7 40
96.0808 121602 41
97.0648 1320701.8 449
98.0964 151934.8 51
99.0804 305946 104
100.0758 5476.1 1
105.0446 16241.4 5
105.0697 3945.3 1
107.0603 95267.5 32
107.0857 8678.3 2
108.0443 33165.6 11
108.0807 107093.6 36
109.0761 24575.7 8
109.0886 67098.1 22
109.1011 7187 2
110.06 18266.5 6
110.0964 294764.3 100
112.1121 365232.5 124
122.0963 24635 8
123.1041 16962.7 5
123.1168 5296.5 1
124.1121 93592.9 31
125.0709 172743.8 58
126.0911 4975.8 1
126.1278 5256.2 1
128.107 749840.8 255
134.0714 3405.3 1
135.0552 2935471.2 999
137.0704 5041.1 1
138.1274 5174.2 1
139.0865 10015.3 3
140.1434 7110.1 2
147.0552 10717.1 3
150.128 5897.6 2
152.0817 40413.7 13
152.1435 24193.3 8
154.159 255992.8 87
164.0819 5392.2 1
164.1433 10179.9 3
166.159 113543.1 38
232.1443 3925.4 1
238.216 4688.9 1
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