ACCESSION: MSBNK-LCSB-LU041803
RECORD_TITLE: PharmaGSID_48521; LC-ESI-QFT; MS2; CE: 45; 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 6885
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6883
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 11912560
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: splash10-0fbi-3900000000-aad901f1782e7147c84f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.12
53.0386 C4H5+ 1 53.0386 1.04
55.0542 C4H7+ 1 55.0542 -1.34
56.0495 C3H6N+ 1 56.0495 -0.17
57.0335 C3H5O+ 1 57.0335 -0.52
57.0699 C4H9+ 1 57.0699 0.01
58.0651 C3H8N+ 1 58.0651 0.34
65.0385 C5H5+ 1 65.0386 -1.12
66.0337 C4H4N+ 1 66.0338 -1.48
67.0542 C5H7+ 1 67.0542 -0.87
68.0494 C4H6N+ 1 68.0495 -1.55
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.82
71.0491 C4H7O+ 1 71.0491 -0.44
71.0855 C5H11+ 1 71.0855 -0.02
79.0542 C6H7+ 1 79.0542 -0.57
80.0495 C5H6N+ 1 80.0495 0.12
81.0699 C6H9+ 1 81.0699 -0.25
82.0651 C5H8N+ 1 82.0651 -0.6
83.0855 C6H11+ 1 83.0855 0.06
84.0808 C5H10N+ 1 84.0808 -0.21
86.0963 C5H12N+ 1 86.0964 -0.94
93.0699 C7H9+ 1 93.0699 -0.21
94.0651 C6H8N+ 1 94.0651 0.09
95.0491 C6H7O+ 2 95.0491 -0.62
95.0728 C6H9N+ 1 95.073 -1.08
95.0855 C7H11+ 1 95.0855 0.01
96.0807 C6H10N+ 1 96.0808 -0.41
97.0648 C6H9O+ 2 97.0648 0
98.0964 C6H12N+ 1 98.0964 -0.18
99.0804 C6H11O+ 2 99.0804 -0.4
107.0603 C6H7N2+ 1 107.0604 -0.33
107.0855 C8H11+ 1 107.0855 0.12
108.0807 C7H10N+ 1 108.0808 -1.09
109.0763 C6H9N2+ 1 109.076 2.2
109.0887 C7H11N+ 1 109.0886 0.57
109.1011 C8H13+ 1 109.1012 -0.37
110.0964 C7H12N+ 1 110.0964 0.04
112.112 C7H14N+ 1 112.1121 -0.43
114.0914 C6H12NO+ 2 114.0913 0.73
116.107 C6H14NO+ 2 116.107 -0.07
122.0963 C8H12N+ 1 122.0964 -1.27
123.1169 C9H15+ 1 123.1168 0.8
124.1121 C8H14N+ 1 124.1121 -0.01
125.0706 C6H9N2O+ 2 125.0709 -2.64
125.1326 C9H17+ 1 125.1325 0.91
126.0915 C7H12NO+ 2 126.0913 1.08
126.1277 C8H16N+ 1 126.1277 -0.56
128.1069 C7H14NO+ 2 128.107 -0.44
135.0552 C7H7N2O+ 2 135.0553 -0.59
137.0708 C7H9N2O+ 2 137.0709 -1.32
137.1324 C10H17+ 1 137.1325 -0.53
138.1273 C9H16N+ 1 138.1277 -2.8
140.1431 C9H18N+ 1 140.1434 -1.64
142.1224 C8H16NO+ 2 142.1226 -1.84
152.0818 C7H10N3O+ 2 152.0818 -0.32
152.1435 C10H18N+ 1 152.1434 0.49
154.159 C10H20N+ 1 154.159 -0.46
164.0819 C8H10N3O+ 2 164.0818 0.28
164.1432 C11H18N+ 1 164.1434 -1.2
166.159 C11H20N+ 1 166.159 -0.23
168.1745 C11H22N+ 1 168.1747 -0.92
176.0816 C9H10N3O+ 3 176.0818 -1.45
178.1591 C12H20N+ 1 178.159 0.41
180.1746 C12H22N+ 2 180.1747 -0.15
196.1693 C12H22NO+ 3 196.1696 -1.25
208.206 C14H26N+ 2 208.206 0.17
220.206 C15H26N+ 2 220.206 0.03
232.1444 C13H18N3O+ 3 232.1444 -0.3
236.2011 C15H26NO+ 3 236.2009 1.07
238.2165 C15H28NO+ 3 238.2165 -0.18
250.2162 C16H28NO+ 4 250.2165 -1.38
252.2321 C16H30NO+ 3 252.2322 -0.48
261.1712 C14H21N4O+ 3 261.171 0.74
264.2323 C17H30NO+ 3 264.2322 0.35
281.2585 C17H33N2O+ 4 281.2587 -0.84
337.2487 C17H31N5O2+ 4 337.2472 4.23
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0022 10170.9 2
53.0386 12650.5 2
55.0542 35592.6 7
56.0495 70577.2 14
57.0335 12754.5 2
57.0699 25214.2 5
58.0651 17560.1 3
65.0385 6089.4 1
66.0337 102655.3 21
67.0542 206892.2 43
68.0494 16330.7 3
69.0698 296036.8 62
70.0651 139974.1 29
71.0491 15384.7 3
71.0855 8045.2 1
79.0542 164929.4 34
80.0495 10183.5 2
81.0699 751297.3 158
82.0651 129185.9 27
83.0855 80615.1 17
84.0808 888373 187
86.0963 5221.2 1
93.0699 27040 5
94.0651 7886.3 1
95.0491 5925.6 1
95.0728 13694.4 2
95.0855 112119.9 23
96.0807 104799.5 22
97.0648 1449823 306
98.0964 220931.9 46
99.0804 293920.8 62
107.0603 12301.6 2
107.0855 12201.5 2
108.0807 20179.8 4
109.0763 5724.9 1
109.0887 10524.9 2
109.1011 12235.2 2
110.0964 292944.9 61
112.112 340795.4 72
114.0914 16338.9 3
116.107 20907.9 4
122.0963 6253.2 1
123.1169 25540.1 5
124.1121 279127.7 59
125.0706 16247.4 3
125.1326 33007.4 6
126.0915 28127.9 5
126.1277 4749.9 1
128.1069 4721327.5 999
135.0552 3416449.5 722
137.0708 39261.3 8
137.1324 72490.7 15
138.1273 17675.7 3
140.1431 6907.9 1
142.1224 26717.2 5
152.0818 162864.4 34
152.1435 72101 15
154.159 3362293.8 711
164.0819 58373.1 12
164.1432 19974.9 4
166.159 1457182.1 308
168.1745 22027.7 4
176.0816 23705.4 5
178.1591 6190.1 1
180.1746 8821.3 1
196.1693 6984.3 1
208.206 18349.4 3
220.206 12218.8 2
232.1444 707441 149
236.2011 14517.6 3
238.2165 237876.4 50
250.2162 19265.4 4
252.2321 92222.4 19
261.1712 27712.1 5
264.2323 14020.4 2
281.2585 39656.8 8
337.2487 54241.5 11
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