ACCESSION: MSBNK-LCSB-LU051005
RECORD_TITLE: SSR69071; 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 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 8117
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8114
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3422982.6875
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-2900000000-67e8a3c1f441f7920fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0.79
53.9974 C2NO+ 1 53.9974 -0.2
55.0543 C4H7+ 1 55.0542 0.72
56.0495 C3H6N+ 1 56.0495 0.57
58.0651 C3H8N+ 1 58.0651 0.28
67.0542 C5H7+ 1 67.0542 0.21
68.0494 C4H6N+ 1 68.0495 -1.71
69.0699 C5H9+ 1 69.0699 -0.11
70.0652 C4H8N+ 1 70.0651 1.1
74.0964 C4H12N+ 1 74.0964 -0.51
78.0464 C6H6+ 1 78.0464 0.52
79.0543 C6H7+ 1 79.0542 0.47
82.0651 C5H8N+ 1 82.0651 0.2
83.073 C5H9N+ 1 83.073 0.06
83.0857 C6H11+ 1 83.0855 2.23
84.0808 C5H10N+ 1 84.0808 0.73
91.0543 C7H7+ 1 91.0542 0.52
93.07 C7H9+ 1 93.0699 1.78
95.0489 C6H7O+ 2 95.0491 -2.3
97.0888 C6H11N+ 2 97.0886 2.13
103.0543 C8H7+ 2 103.0542 0.51
104.0621 C8H8+ 2 104.0621 0.84
105.0699 C8H9+ 2 105.0699 0.57
106.0414 C7H6O+ 2 106.0413 0.33
107.0492 C7H7O+ 2 107.0491 0.15
108.057 C7H8O+ 2 108.057 0.32
109.0649 C7H9O+ 2 109.0648 1.12
110.0965 C7H12N+ 2 110.0964 0.33
112.1121 C7H14N+ 2 112.1121 0.26
115.0543 C9H7+ 2 115.0542 0.25
116.0621 C9H8+ 2 116.0621 0.28
117.0337 C8H5O+ 3 117.0335 1.37
117.0699 C9H9+ 2 117.0699 0.51
118.0415 C8H6O+ 3 118.0413 1.45
118.0651 C8H8N+ 3 118.0651 -0.02
119.0493 C8H7O+ 3 119.0491 1.03
119.0855 C9H11+ 2 119.0855 -0.2
120.057 C8H8O+ 3 120.057 0.04
121.0398 C6H5N2O+ 2 121.0396 1.38
121.0649 C8H9O+ 3 121.0648 1.01
122.0185 C7H6S+ 2 122.0185 0.21
128.062 C10H8+ 2 128.0621 -0.29
130.0651 C9H8N+ 3 130.0651 0.13
131.049 C9H7O+ 3 131.0491 -0.74
132.0447 C8H6NO+ 5 132.0444 1.97
132.057 C9H8O+ 4 132.057 0.45
132.0809 C9H10N+ 3 132.0808 0.75
133.0648 C9H9O+ 4 133.0648 0.35
134.0188 C8H6S+ 2 134.0185 2.12
134.0727 C9H10O+ 4 134.0726 0.48
135.0552 C7H7N2O+ 2 135.0553 -0.36
135.0806 C9H11O+ 4 135.0804 0.84
138.0135 C7H6OS+ 3 138.0134 0.87
143.0493 C10H7O+ 4 143.0491 1.14
144.057 C10H8O+ 4 144.057 0.3
144.0806 C10H10N+ 3 144.0808 -1.11
145.0649 C10H9O+ 4 145.0648 0.95
145.0887 C10H11N+ 3 145.0886 0.39
146.0601 C9H8NO+ 5 146.06 0.25
146.0725 C10H10O+ 4 146.0726 -0.81
147.0441 C9H7O2+ 4 147.0441 0
147.0682 C9H9NO+ 5 147.0679 2.35
147.0804 C10H11O+ 4 147.0804 0.04
148.0882 C10H12O+ 4 148.0883 -0.25
149.0598 C9H9O2+ 4 149.0597 0.96
149.071 C8H9N2O+ 3 149.0709 0.12
150.0135 C8H6OS+ 3 150.0134 0.81
151.0214 C8H7OS+ 3 151.0212 1.53
151.0754 C9H11O2+ 4 151.0754 0.48
152.0292 C8H8OS+ 3 152.029 1.34
153.0369 C8H9OS+ 3 153.0369 0.05
159.0806 C11H11O+ 4 159.0804 0.84
160.0519 C10H8O2+ 4 160.0519 0.05
160.0758 C10H10NO+ 5 160.0757 0.49
161.0598 C10H9O2+ 4 161.0597 0.55
161.0836 C10H11NO+ 5 161.0835 0.42
162.0676 C10H10O2+ 4 162.0675 0.37
163.0626 C9H9NO2+ 5 163.0628 -0.9
165.037 C9H9OS+ 4 165.0369 0.92
174.055 C10H8NO2+ 5 174.055 0.12
175.0755 C11H11O2+ 4 175.0754 0.9
176.0833 C11H12O2+ 4 176.0832 0.48
176.1069 C11H14NO+ 6 176.107 -0.33
177.0372 C10H9OS+ 4 177.0369 1.82
178.0497 C9H8NO3+ 6 178.0499 -1.06
180.0781 C10H12O3+ 5 180.0781 0.16
189.0786 C11H11NO2+ 6 189.0784 0.76
193.0315 C10H9O2S+ 4 193.0318 -1.48
193.0493 C10H9O4+ 5 193.0495 -1.15
195.0109 C9H7O3S+ 5 195.011 -0.51
221.0683 C11H11NO4+ 7 221.0683 0.23
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 31126.1 8
53.0386 8529.8 2
53.9974 5323.5 1
55.0543 137752.9 39
56.0495 282256.2 81
58.0651 121394.2 34
67.0542 25858.3 7
68.0494 3677.8 1
69.0699 443889.7 127
70.0652 18385.3 5
74.0964 5766.6 1
78.0464 6038.9 1
79.0543 16582.6 4
82.0651 13912.8 4
83.073 4013.5 1
83.0857 13085.3 3
84.0808 265708.9 76
91.0543 96994.1 27
93.07 4788.7 1
95.0489 5510.9 1
97.0888 13325.8 3
103.0543 17228.3 4
104.0621 18920.8 5
105.0699 86998.4 25
106.0414 5244.9 1
107.0492 17005.6 4
108.057 7708.5 2
109.0649 12405.4 3
110.0965 52632.1 15
112.1121 3470149.5 999
115.0543 77579.9 22
116.0621 19337.4 5
117.0337 8285.7 2
117.0699 39157.3 11
118.0415 13327.6 3
118.0651 10027.6 2
119.0493 8296.5 2
119.0855 5264.1 1
120.057 6853.9 1
121.0398 12299.3 3
121.0649 17940.2 5
122.0185 9979.2 2
128.062 7179.7 2
130.0651 6903.8 1
131.049 16118.3 4
132.0447 7307.3 2
132.057 57083.5 16
132.0809 15948.1 4
133.0648 152606.1 43
134.0188 5181.5 1
134.0727 9550.3 2
135.0552 5827.3 1
135.0806 5930.9 1
138.0135 7595.1 2
143.0493 5067.6 1
144.057 21697.2 6
144.0806 12414 3
145.0649 6628.1 1
145.0887 9316.7 2
146.0601 44077.4 12
146.0725 6203.1 1
147.0441 8044.6 2
147.0682 4277.7 1
147.0804 58390.3 16
148.0882 6787.7 1
149.0598 22937.1 6
149.071 28651.4 8
150.0135 22645.9 6
151.0214 5922.7 1
151.0754 17423.1 5
152.0292 5432.9 1
153.0369 28063.3 8
159.0806 14417 4
160.0519 7065.8 2
160.0758 26200.1 7
161.0598 158953.9 45
161.0836 28925.5 8
162.0676 15878.1 4
163.0626 5953.9 1
165.037 60632.3 17
174.055 7062.6 2
175.0755 62317 17
176.0833 6745.4 1
176.1069 8174.5 2
177.0372 3972.9 1
178.0497 6548.8 1
180.0781 7618.8 2
189.0786 16175.8 4
193.0315 13225 3
193.0493 6098.3 1
195.0109 4567.5 1
221.0683 50374.7 14
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