MassBank Record: MSBNK-Eawag-EA294714
ACCESSION: MSBNK-Eawag-EA294714
RECORD_TITLE: Pymetrozine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2947
CH$NAME: Pymetrozine
CH$NAME: 6-methyl-4-(3-pyridinylmethylideneamino)-2,5-dihydro-1,2,4-triazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N5O
CH$EXACT_MASS: 217.0964
CH$SMILES: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
CH$IUPAC: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
CH$LINK: CAS
123312-89-0
CH$LINK: CHEBI
39311
CH$LINK: PUBCHEM
CID:86370
CH$LINK: INCHIKEY
QHMTXANCGGJZRX-WUXMJOGZSA-N
CH$LINK: CHEMSPIDER
77888
CH$LINK: COMPTOX
DTXSID2032637
AC$INSTRUMENT: LTQ Orbitrap XL 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 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.104
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0900000000-fd06f82c199b73a31f5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.3
105.0447 C6H5N2+ 1 105.0447 -0.04
107.0603 C6H7N2+ 1 107.0604 -0.42
114.0662 C4H8N3O+ 1 114.0662 -0.07
134.0712 C7H8N3+ 1 134.0713 -0.33
148.0504 C7H6N3O+ 1 148.0505 -0.93
218.1035 C10H12N5O+ 1 218.1036 -0.67
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
80.0495 35827.1 3
105.0447 9211329.4 999
107.0603 219812.1 23
114.0662 22281.4 2
134.0712 81142.7 8
148.0504 21035.5 2
218.1035 23102.4 2
//