ACCESSION: MSBNK-LCSB-LU068601
RECORD_TITLE: Spirotetramat; LC-ESI-QFT; MS2; CE: 15; 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 686
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 9334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9333
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Spirotetramat
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇NO₅
CH$EXACT_MASS: 373.1889
CH$SMILES: CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1
CH$IUPAC: InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+
CH$LINK: CAS 203313-25-1
CH$LINK: CHEBI 81975
CH$LINK: KEGG C18807
CH$LINK: INCHIKEY CLSVJBIHYWPGQY-GGYDESQDSA-N
CH$LINK: CHEMSPIDER 11677347

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.784 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 374.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17222888.1875
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$SPLASH: splash10-0fl0-0009000000-99afb0936fa8112c8b49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  216.1029 C13H14NO2+ 1 216.1019 4.47
  244.1325 C15H18NO2+ 2 244.1332 -2.88
  252.1374 C17H18NO+ 2 252.1383 -3.69
  270.1483 C17H20NO2+ 2 270.1489 -2.22
  281.1537 C19H21O2+ 1 281.1536 0.17
  298.1801 C19H24NO2+ 2 298.1802 -0.03
  300.1596 C18H22NO3+ 1 300.1594 0.74
  301.1673 C18H23NO3+ 1 301.1672 0.3
  302.1751 C18H24NO3+ 1 302.1751 -0.04
  328.1549 C19H22NO4+ 1 328.1543 1.72
  330.2064 C20H28NO3+ 1 330.2064 -0.05
  374.1962 C21H28NO5+ 1 374.1962 0.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  216.1029 5850 1
  244.1325 5346.5 1
  252.1374 6591.2 1
  270.1483 39743.1 8
  281.1537 20463.5 4
  298.1801 230575.1 50
  300.1596 36764.8 7
  301.1673 15393.9 3
  302.1751 3446444.8 749
  328.1549 11763.2 2
  330.2064 4017905 873
  374.1962 4595816.5 999
//