ACCESSION: MSBNK-LCSB-LU051006
RECORD_TITLE: SSR69071; 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 510
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8073
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR69071
CH$NAME: 6-methoxy-1,1-dioxo-2-[[4-oxo-9-(2-piperidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-2-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H32N4O7S
CH$EXACT_MASS: 556.1992
CH$SMILES: COC1=CC2=C(C(=O)N(COC3=CC(=O)N4C=CC=C(OCCN5CCCCC5)C4=N3)S2(=O)=O)C(=C1)C(C)C
CH$IUPAC: InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
CH$LINK: CAS
344930-95-6
CH$LINK: CHEBI
93283
CH$LINK: PUBCHEM
CID:9872438
CH$LINK: INCHIKEY
DRZXDZYWZSKFDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8048127
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 15.597 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 557.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3609732.375
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: splash10-03di-4900000000-3e0d1a6511bc2a13f1cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.1
53.0386 C4H5+ 1 53.0386 0
53.9975 C2NO+ 1 53.9974 0.93
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.51
58.0651 C3H8N+ 1 58.0651 0.21
66.0463 C5H6+ 1 66.0464 -2.04
67.0542 C5H7+ 1 67.0542 -0.59
68.0494 C4H6N+ 1 68.0495 -1.26
69.0699 C5H9+ 1 69.0699 -0.22
70.0651 C4H8N+ 1 70.0651 -0.53
74.0965 C4H12N+ 1 74.0964 0.83
78.0465 C6H6+ 1 78.0464 1.2
79.0542 C6H7+ 1 79.0542 -0.5
81.0699 C6H9+ 1 81.0699 0.87
82.0651 C5H8N+ 1 82.0651 0.01
83.073 C5H9N+ 1 83.073 0.88
83.0856 C6H11+ 1 83.0855 0.39
84.0808 C5H10N+ 1 84.0808 0.46
89.0385 C7H5+ 1 89.0386 -0.36
91.0543 C7H7+ 1 91.0542 0.44
95.0491 C6H7O+ 2 95.0491 0.02
95.0854 C7H11+ 1 95.0855 -1.11
97.0887 C6H11N+ 2 97.0886 1.42
103.0543 C8H7+ 2 103.0542 0.36
104.062 C8H8+ 2 104.0621 -0.04
105.0699 C8H9+ 2 105.0699 0.57
106.0413 C7H6O+ 2 106.0413 -0.25
107.0492 C7H7O+ 2 107.0491 0.86
108.0571 C7H8O+ 2 108.057 1.24
109.065 C7H9O+ 2 109.0648 2.17
110.0965 C7H12N+ 2 110.0964 0.61
112.1121 C7H14N+ 2 112.1121 0.19
115.0542 C9H7+ 2 115.0542 0.18
116.0621 C9H8+ 2 116.0621 0.55
117.0335 C8H5O+ 3 117.0335 0.32
117.0699 C9H9+ 2 117.0699 0.45
118.0414 C8H6O+ 3 118.0413 0.35
118.0651 C8H8N+ 3 118.0651 -0.08
119.0491 C8H7O+ 3 119.0491 -0.51
119.0857 C9H11+ 2 119.0855 1.6
120.0571 C8H8O+ 3 120.057 0.86
121.0107 C7H5S+ 2 121.0106 0.3
121.0396 C6H5N2O+ 2 121.0396 -0.7
121.0648 C8H9O+ 3 121.0648 0.26
122.0184 C7H6S+ 2 122.0185 -0.35
128.0621 C10H8+ 2 128.0621 0.54
129.0699 C10H9+ 2 129.0699 0.56
130.0652 C9H8N+ 3 130.0651 0.6
131.0493 C9H7O+ 4 131.0491 1.48
132.0447 C8H6NO+ 5 132.0444 2.09
132.057 C9H8O+ 3 132.057 0.22
132.0808 C9H10N+ 3 132.0808 0.4
133.0648 C9H9O+ 4 133.0648 0.35
134.0187 C8H6S+ 2 134.0185 1.44
134.0728 C9H10O+ 4 134.0726 1.39
135.0553 C7H7N2O+ 2 135.0553 -0.25
138.0135 C7H6OS+ 3 138.0134 0.76
143.0495 C10H7O+ 4 143.0491 2.53
144.0571 C10H8O+ 4 144.057 0.83
144.0807 C10H10N+ 3 144.0808 -0.26
145.065 C10H9O+ 4 145.0648 1.37
145.0885 C10H11N+ 3 145.0886 -0.87
146.0601 C9H8NO+ 5 146.06 0.15
147.0441 C9H7O2+ 4 147.0441 0.41
147.0677 C9H9NO+ 4 147.0679 -1.39
147.0805 C10H11O+ 4 147.0804 0.67
149.0709 C8H9N2O+ 3 149.0709 -0.29
150.0137 C8H6OS+ 4 150.0134 1.82
151.0213 C8H7OS+ 3 151.0212 0.42
151.0755 C9H11O2+ 4 151.0754 0.68
152.0294 C8H8OS+ 4 152.029 2.44
153.037 C8H9OS+ 3 153.0369 0.95
159.0808 C11H11O+ 4 159.0804 1.99
160.0518 C10H8O2+ 4 160.0519 -0.52
160.0757 C10H10NO+ 5 160.0757 -0.08
161.0598 C10H9O2+ 4 161.0597 0.64
161.0836 C10H11NO+ 5 161.0835 0.7
162.0677 C10H10O2+ 4 162.0675 1.13
165.0373 C9H9OS+ 4 165.0369 2.77
166.0262 C8H6O4+ 5 166.0261 1
174.0551 C10H8NO2+ 5 174.055 0.91
175.0755 C11H11O2+ 4 175.0754 0.9
177.0368 C10H9OS+ 4 177.0369 -0.34
178.05 C9H8NO3+ 6 178.0499 0.83
221.0685 C11H11NO4+ 8 221.0683 1.2
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0022 52539.6 28
53.0386 12305.9 6
53.9975 8417.1 4
55.0543 188542.1 101
56.0495 420119.4 226
58.0651 141824.1 76
66.0463 5973.4 3
67.0542 38268.2 20
68.0494 3885.8 2
69.0699 460935.3 248
70.0651 27050 14
74.0965 7275.9 3
78.0465 18629.9 10
79.0542 39327 21
81.0699 4933.8 2
82.0651 19728 10
83.073 7389.3 3
83.0856 11070.6 5
84.0808 271761.4 146
89.0385 13886.7 7
91.0543 137081.3 73
95.0491 21148 11
95.0854 2766.4 1
97.0887 14435.8 7
103.0543 50348.3 27
104.062 35773.6 19
105.0699 181214.5 97
106.0413 13173.4 7
107.0492 13611.8 7
108.0571 11388.7 6
109.065 10377.9 5
110.0965 62628.3 33
112.1121 1852388.8 999
115.0542 118874 64
116.0621 27621.3 14
117.0335 24765.6 13
117.0699 51155.2 27
118.0414 62307.3 33
118.0651 26938.7 14
119.0491 21226.4 11
119.0857 6762.2 3
120.0571 19839.1 10
121.0107 8073.8 4
121.0396 15506.4 8
121.0648 15137.9 8
122.0184 17653.6 9
128.0621 8165.5 4
129.0699 2702.9 1
130.0652 10497.8 5
131.0493 25120.9 13
132.0447 7903.1 4
132.057 56628.3 30
132.0808 31170.7 16
133.0648 182177.3 98
134.0187 11300.8 6
134.0728 7169.5 3
135.0553 6406.7 3
138.0135 9313 5
143.0495 5052.2 2
144.0571 27287.6 14
144.0807 17037.7 9
145.065 9413.3 5
145.0885 6052.5 3
146.0601 72012.7 38
147.0441 17293.3 9
147.0677 4210.2 2
147.0805 34981.8 18
149.0709 20070.8 10
150.0137 15467.7 8
151.0213 7038.7 3
151.0755 33408.5 18
152.0294 5674.4 3
153.037 10396.3 5
159.0808 4567.4 2
160.0518 5120.2 2
160.0757 31294.3 16
161.0598 134063.7 72
161.0836 17079.9 9
162.0677 5735.9 3
165.0373 15194.1 8
166.0262 4100 2
174.0551 9534.9 5
175.0755 52827.2 28
177.0368 4378.2 2
178.05 3923.4 2
221.0685 10550.5 5
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