ACCESSION: MSBNK-LCSB-LU051003
RECORD_TITLE: SSR69071; 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 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 8152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8150
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 4623321.75
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$SPLASH: splash10-03di-0900000000-772baf9ce46f613cab92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.34
  55.0542 C4H7+ 1 55.0542 -1.08
  56.0495 C3H6N+ 1 56.0495 -0.45
  58.0651 C3H8N+ 1 58.0651 0.15
  69.0698 C5H9+ 1 69.0699 -0.66
  84.0808 C5H10N+ 1 84.0808 0.1
  91.0542 C7H7+ 1 91.0542 -0.32
  110.0966 C7H12N+ 2 110.0964 1.3
  112.112 C7H14N+ 2 112.1121 -0.56
  115.0541 C9H7+ 2 115.0542 -1.14
  147.0804 C10H11O+ 4 147.0804 -0.27
  149.0598 C9H9O2+ 4 149.0597 0.96
  149.071 C8H9N2O+ 3 149.0709 0.63
  153.0367 C8H9OS+ 3 153.0369 -0.94
  161.0598 C10H9O2+ 4 161.0597 0.45
  161.0836 C10H11NO+ 5 161.0835 0.42
  163.0629 C9H9NO2+ 5 163.0628 0.69
  165.037 C9H9OS+ 4 165.0369 1.01
  175.0752 C11H11O2+ 4 175.0754 -0.75
  176.0834 C11H12O2+ 4 176.0832 1.35
  176.107 C11H14NO+ 5 176.107 -0.16
  189.0784 C11H11NO2+ 6 189.0784 0.03
  193.0318 C10H9O2S+ 4 193.0318 -0.14
  193.0493 C10H9O4+ 5 193.0495 -1.31
  195.0474 C10H11O2S+ 4 195.0474 0.07
  204.102 C12H14NO2+ 6 204.1019 0.67
  211.0425 C10H11O3S+ 5 211.0423 0.85
  217.0608 C11H9N2O3+ 5 217.0608 0.03
  221.0683 C11H11NO4+ 7 221.0683 0.1
  232.1073 C12H14N3O2+ 5 232.1081 -3.03
  239.0372 C11H11O4S+ 7 239.0373 -0.38
  268.0637 C12H14NO4S+ 7 268.0638 -0.21
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0022 8234.2 1
  55.0542 29367.1 4
  56.0495 56234.7 8
  58.0651 24560.1 3
  69.0698 112521 16
  84.0808 79838.9 11
  91.0542 11777.5 1
  110.0966 18230.3 2
  112.112 6889580.5 999
  115.0541 7683.5 1
  147.0804 56543.3 8
  149.0598 21703.8 3
  149.071 7650.3 1
  153.0367 23528.8 3
  161.0598 7969.3 1
  161.0836 8444.9 1
  163.0629 8575.9 1
  165.037 20201.9 2
  175.0752 12988 1
  176.0834 9326.8 1
  176.107 18335.5 2
  189.0784 43306.6 6
  193.0318 38811.9 5
  193.0493 11367.5 1
  195.0474 9907.3 1
  204.102 28156.9 4
  211.0425 9375.6 1
  217.0608 100852.5 14
  221.0683 108917.3 15
  232.1073 16234.4 2
  239.0372 87767 12
  268.0637 250866.2 36
//