ACCESSION: MSBNK-LCSB-LU051002
RECORD_TITLE: SSR69071; LC-ESI-QFT; MS2; CE: 30; 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 8162
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8160
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4785062.25
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$SPLASH: splash10-03di-0900000000-64cbb651513e5f9e711a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.56
  58.0651 C3H8N+ 1 58.0651 -0.44
  69.0698 C5H9+ 1 69.0699 -0.55
  74.0963 C4H12N+ 1 74.0964 -1.44
  84.0809 C5H10N+ 1 84.0808 1.18
  112.112 C7H14N+ 2 112.1121 -0.35
  217.0607 C11H9N2O3+ 5 217.0608 -0.11
  239.0375 C11H11O4S+ 7 239.0373 0.83
  268.0638 C12H14NO4S+ 7 268.0638 -0.1
  302.15 C16H20N3O3+ 7 302.1499 0.28
  557.2063 C27H33N4O7S+ 1 557.2064 -0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0493 16998.6 2
  58.0651 8731.1 1
  69.0698 25508.5 3
  74.0963 9817.6 1
  84.0809 21063.4 2
  112.112 8091558 999
  217.0607 127926.5 15
  239.0375 13264.3 1
  268.0638 417752.9 51
  302.15 117856.4 14
  557.2063 11324.9 1
//