ACCESSION: MSBNK-LCSB-LU041806
RECORD_TITLE: PharmaGSID_48521; LC-ESI-QFT; MS2; CE: 90; 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 6831
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6826
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10688043
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: splash10-014i-9200000000-9c56fde0ee09f3f86ba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.76
53.0386 C4H5+ 1 53.0386 0.46
53.9974 C2NO+ 1 53.9974 -0.25
55.0179 C3H3O+ 1 55.0178 0.61
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.24
57.0335 C3H5O+ 1 57.0335 0.02
57.0699 C4H9+ 1 57.0699 1.01
58.0651 C3H8N+ 1 58.0651 -0.12
65.0386 C5H5+ 1 65.0386 -0.3
66.0338 C4H4N+ 1 66.0338 -0.32
67.0178 C4H3O+ 1 67.0178 -0.3
67.0542 C5H7+ 1 67.0542 -0.42
68.0494 C4H6N+ 1 68.0495 -0.54
69.0698 C5H9+ 1 69.0699 -0.5
70.0651 C4H8N+ 1 70.0651 -0.39
71.0491 C4H7O+ 1 71.0491 -0.33
71.0855 C5H11+ 1 71.0855 -0.66
74.0965 C4H12N+ 1 74.0964 0.85
77.0385 C6H5+ 1 77.0386 -1.18
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 -0.26
81.0699 C6H9+ 1 81.0699 0.03
82.0651 C5H8N+ 1 82.0651 -0.05
83.073 C5H9N+ 1 83.073 0.19
83.0855 C6H11+ 1 83.0855 -0.49
84.0808 C5H10N+ 1 84.0808 0.15
91.0542 C7H7+ 1 91.0542 -0.76
93.0699 C7H9+ 1 93.0699 0.45
94.0651 C6H8N+ 1 94.0651 0.01
95.0492 C6H7O+ 2 95.0491 0.26
95.0729 C6H9N+ 1 95.073 -0.04
95.0855 C7H11+ 1 95.0855 -0.15
96.0808 C6H10N+ 1 96.0808 0.07
97.0648 C6H9O+ 2 97.0648 0.31
98.0964 C6H12N+ 1 98.0964 -0.1
99.0805 C6H11O+ 2 99.0804 0.14
100.0758 C5H10NO+ 2 100.0757 1.42
105.0447 C6H5N2+ 1 105.0447 0.09
105.0698 C8H9+ 1 105.0699 -0.47
107.0604 C6H7N2+ 1 107.0604 0.03
107.0857 C8H11+ 1 107.0855 1.9
108.0443 C6H6NO+ 2 108.0444 -0.38
108.0807 C7H10N+ 1 108.0808 -0.24
109.0762 C6H9N2+ 1 109.076 1.15
109.0886 C7H11N+ 1 109.0886 0.15
109.1014 C8H13+ 1 109.1012 2.01
110.06 C6H8NO+ 2 110.06 -0.44
110.0964 C7H12N+ 1 110.0964 0.11
112.1121 C7H14N+ 1 112.1121 -0.09
122.0964 C8H12N+ 1 122.0964 -0.27
123.1043 C8H13N+ 1 123.1043 0.26
124.112 C8H14N+ 1 124.1121 -0.57
125.0709 C6H9N2O+ 2 125.0709 0.05
128.107 C7H14NO+ 2 128.107 -0.08
134.0712 C7H8N3+ 2 134.0713 -0.21
135.0553 C7H7N2O+ 2 135.0553 -0.25
139.087 C7H11N2O+ 2 139.0866 3.13
140.1432 C9H18N+ 1 140.1434 -1.31
147.0554 C8H7N2O+ 2 147.0553 1.01
150.1276 C10H16N+ 1 150.1277 -0.65
152.0822 C7H10N3O+ 2 152.0818 2.19
152.1433 C10H18N+ 1 152.1434 -0.41
154.159 C10H20N+ 1 154.159 -0.17
164.1432 C11H18N+ 1 164.1434 -1.01
166.159 C11H20N+ 1 166.159 -0.14
337.2428 C17H31N5O2+ 3 337.2472 -13.23
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0022 108753 34
53.0386 220683.1 69
53.9974 16813.7 5
55.0179 45561.3 14
55.0542 309432.5 97
56.0495 147136.3 46
57.0335 46409.2 14
57.0699 28217 8
58.0651 33464.1 10
65.0386 74926 23
66.0338 3176625.8 999
67.0178 254484.6 80
67.0542 929758.6 292
68.0494 111112.2 34
69.0698 906163.8 284
70.0651 382895.4 120
71.0491 36181.3 11
71.0855 9524.2 2
74.0965 5196 1
77.0385 8045.4 2
79.0542 790271.3 248
80.0495 520850.9 163
81.0699 709319.7 223
82.0651 594127.2 186
83.073 83135 26
83.0855 62614.6 19
84.0808 234429.7 73
91.0542 26656.4 8
93.0699 39712.5 12
94.0651 91168.4 28
95.0492 77849.8 24
95.0729 102838 32
95.0855 86207 27
96.0808 105245.8 33
97.0648 684758.2 215
98.0964 84972.6 26
99.0805 185978 58
100.0758 7343.5 2
105.0447 33501.9 10
105.0698 6350.8 1
107.0604 91549.5 28
107.0857 7723.9 2
108.0443 49611.9 15
108.0807 118790.1 37
109.0762 17991.9 5
109.0886 64416 20
109.1014 3610.8 1
110.06 15019.2 4
110.0964 195627.8 61
112.1121 176041 55
122.0964 22625.3 7
123.1043 8419.9 2
124.112 39828.6 12
125.0709 148213.3 46
128.107 229151.3 72
134.0712 3476.2 1
135.0553 1444550.8 454
139.087 7692.1 2
140.1432 3572.5 1
147.0554 5626.2 1
150.1276 8892.3 2
152.0822 8603.5 2
152.1433 7019.4 2
154.159 45525.3 14
164.1432 4004.2 1
166.159 15365.6 4
337.2428 3380.7 1
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