MassBank Record: KW100304



 3,3-pentamethylene-4-butyrolactam; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW100304
RECORD_TITLE: 3,3-pentamethylene-4-butyrolactam; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1003

CH$NAME: 3,3-pentamethylene-4-butyrolactam CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H15NO CH$EXACT_MASS: 153.1154 CH$SMILES: O=C1CC2(CCCCC2)CN1 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: PUBCHEM CID:47457 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 43180 CH$LINK: COMPTOX DTXSID40215070
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.360 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 154.1226 MS$FOCUSED_ION: PRECURSOR_M/Z 154.1226 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0002-9300000000-559a563ddfd1f79fe487 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0443 C2H6NO+ 1 60.0444 -0.68 67.0541 C5H7+ 1 67.0542 -1.66 69.0697 C5H9+ 1 69.0699 -2.64 70.0649 C4H8N+ 1 70.0651 -2.63 91.0541 C7H7+ 1 91.0542 -1.73 93.0697 C7H9+ 1 93.0699 -2.04 95.0854 C7H11+ 1 95.0855 -1.86 109.1009 C8H13+ 1 109.1012 -2.34 112.1119 C7H14N+ 1 112.1121 -1.84 119.0853 C9H11+ 1 119.0855 -2.19 137.0958 C9H13O+ 1 137.0961 -2.28 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 60.0443 106510.5 23 67.0541 218073.4 48 69.0697 54372 12 70.0649 50630.3 11 91.0541 246465.8 55 93.0697 418499.9 93 95.0854 4460556 999 109.1009 482743.9 108 112.1119 502787.5 112 119.0853 937169 209 137.0958 202190.6 45 //

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