ACCESSION: MSBNK-LCSB-LU051004
RECORD_TITLE: SSR69071; LC-ESI-QFT; MS2; CE: 60; 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 8115
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3566600.125
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-1900000000-d7750ba9b470a5dc0ff4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.67
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.03
58.0651 C3H8N+ 1 58.0651 0.21
67.0542 C5H7+ 1 67.0542 -0.13
69.0699 C5H9+ 1 69.0699 -0.22
70.065 C4H8N+ 1 70.0651 -1.62
74.0964 C4H12N+ 1 74.0964 0.11
79.0543 C6H7+ 1 79.0542 0.37
81.0699 C6H9+ 1 81.0699 0.4
83.0855 C6H11+ 1 83.0855 -0.53
84.0808 C5H10N+ 1 84.0808 0.46
91.0543 C7H7+ 1 91.0542 0.27
93.07 C7H9+ 1 93.0699 1.78
97.0886 C6H11N+ 2 97.0886 0.17
105.07 C8H9+ 2 105.0699 1.37
107.0492 C7H7O+ 2 107.0491 0.43
109.065 C7H9O+ 2 109.0648 1.96
110.0965 C7H12N+ 2 110.0964 1.03
112.1121 C7H14N+ 2 112.1121 -0.01
115.0542 C9H7+ 2 115.0542 -0.55
116.0622 C9H8+ 2 116.0621 1.2
117.07 C9H9+ 2 117.0699 1.42
121.0648 C8H9O+ 3 121.0648 -0.12
132.0571 C9H8O+ 4 132.057 1.02
133.0648 C9H9O+ 3 133.0648 0.12
138.0135 C7H6OS+ 3 138.0134 0.65
143.0489 C10H7O+ 3 143.0491 -1.42
144.0571 C10H8O+ 4 144.057 1.26
145.065 C10H9O+ 4 145.0648 1.48
146.0602 C9H8NO+ 5 146.06 1.19
147.0804 C10H11O+ 4 147.0804 0.04
148.0882 C10H12O+ 4 148.0883 -0.76
149.0598 C9H9O2+ 4 149.0597 0.86
149.0708 C8H9N2O+ 3 149.0709 -0.8
150.0136 C8H6OS+ 4 150.0134 1.72
153.037 C8H9OS+ 3 153.0369 1.15
159.0804 C11H11O+ 4 159.0804 -0.12
160.0758 C10H10NO+ 5 160.0757 0.68
161.0598 C10H9O2+ 4 161.0597 0.55
161.0835 C10H11NO+ 5 161.0835 0.13
162.0676 C10H10O2+ 4 162.0675 0.37
163.0629 C9H9NO2+ 5 163.0628 0.78
165.037 C9H9OS+ 4 165.0369 0.64
175.0754 C11H11O2+ 4 175.0754 0.47
176.0834 C11H12O2+ 4 176.0832 1.09
176.107 C11H14NO+ 5 176.107 0.1
177.0369 C10H9OS+ 4 177.0369 0.01
177.0912 C11H13O2+ 4 177.091 1.35
189.0785 C11H11NO2+ 6 189.0784 0.35
193.0319 C10H9O2S+ 4 193.0318 0.42
195.0114 C9H7O3S+ 5 195.011 1.91
195.0474 C10H11O2S+ 4 195.0474 -0.32
208.0733 C11H12O4+ 7 208.073 1.56
211.0424 C10H11O3S+ 5 211.0423 0.42
217.0609 C11H9N2O3+ 6 217.0608 0.66
221.0683 C11H11NO4+ 8 221.0683 0.37
239.0372 C11H11O4S+ 7 239.0373 -0.06
268.0638 C12H14NO4S+ 6 268.0638 0.13
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0023 13438.1 2
55.0542 66331.5 12
56.0495 153830 28
58.0651 79208.5 14
67.0542 14964.8 2
69.0699 295667.1 54
70.065 13710.1 2
74.0964 10990.6 2
79.0543 6128.5 1
81.0699 15673.7 2
83.0855 11482.8 2
84.0808 192529.1 35
91.0543 51652.3 9
93.07 5766.4 1
97.0886 8160 1
105.07 16208.7 2
107.0492 9902.4 1
109.065 6197.5 1
110.0965 41601.5 7
112.1121 5454440.5 999
115.0542 34292.7 6
116.0622 6608.1 1
117.07 17874.9 3
121.0648 19380.1 3
132.0571 31926.9 5
133.0648 66637.1 12
138.0135 5481.5 1
143.0489 6607.8 1
144.0571 6420.5 1
145.065 5652 1
146.0602 11421.4 2
147.0804 76394 13
148.0882 7660 1
149.0598 49784.9 9
149.0708 27773.3 5
150.0136 12465.2 2
153.037 48962.1 8
159.0804 16764.2 3
160.0758 12252.6 2
161.0598 80173 14
161.0835 28932.8 5
162.0676 23135.4 4
163.0629 10740.5 1
165.037 84680.8 15
175.0754 39682.9 7
176.0834 20901.3 3
176.107 24902.8 4
177.0369 8488.6 1
177.0912 6490.1 1
189.0785 51396.1 9
193.0319 48122.9 8
195.0114 8532 1
195.0474 20806.2 3
208.0733 7728 1
211.0424 6120.8 1
217.0609 51662.9 9
221.0683 115868.2 21
239.0372 26980.3 4
268.0638 20433.4 3
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