MassBank Record: SM836501



 Morpholine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM836501
RECORD_TITLE: Morpholine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8365

CH$NAME: Morpholine CH$NAME: Morpholin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H9NO CH$EXACT_MASS: 87.06841 CH$SMILES: C1COCCN1 CH$IUPAC: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2 CH$LINK: CAS 110-91-8 CH$LINK: CHEBI 34856 CH$LINK: KEGG C14452 CH$LINK: PUBCHEM CID:8083 CH$LINK: INCHIKEY YNAVUWVOSKDBBP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837537
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.405 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 86.0963 MS$FOCUSED_ION: PRECURSOR_M/Z 88.0757 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-9000000000-ef7788592c659129990d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0445 C2H6NO+ 1 60.0444 1.77 68.0495 C4H6N+ 1 68.0495 0.37 70.0651 C4H8N+ 1 70.0651 0.18 71.0128 C3H3O2+ 1 71.0128 0.67 88.0756 C4H10NO+ 1 88.0757 -0.99 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 60.0445 154215.6 2 68.0495 287139.4 4 70.0651 13310395 200 71.0128 81850.6 1 88.0756 66217888 999 //