ACCESSION: MSBNK-Eawag-EA028810
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 288
CH$NAME: Atrazine
CH$NAME: 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
CH$NAME: 6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14ClN5
CH$EXACT_MASS: 215.0932
CH$SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: CAS
1912-24-9
CH$LINK: CHEBI
15930
CH$LINK: KEGG
C06551
CH$LINK: PUBCHEM
CID:2256
CH$LINK: INCHIKEY
MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2169
CH$LINK: COMPTOX
DTXSID9020112
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 216.1012
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$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$SPLASH: splash10-00xr-1960000000-6cd3e48811e8b25a7c65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 1 61.9792 -0.21
68.0244 C2H2N3+ 1 68.0243 0.54
71.0604 C3H7N2+ 1 71.0604 0.36
79.0058 CH4ClN2+ 1 79.0058 0.98
96.0557 C4H6N3+ 1 96.0556 0.69
104.0011 C2H3ClN3+ 1 104.001 1.05
110.0461 C3H4N5+ 1 110.0461 -0.29
132.0324 C4H7ClN3+ 1 132.0323 0.75
138.0775 C5H8N5+ 1 138.0774 0.64
138.1028 C7H12N3+ 1 138.1026 1.49
146.0229 C3H5ClN5+ 1 146.0228 0.55
146.048 C5H9ClN3+ 1 146.048 0.13
174.0544 C5H9ClN5+ 1 174.0541 1.5
180.1245 C8H14N5+ 1 180.1244 0.71
188.0697 C6H11ClN5+ 1 188.0697 -0.1
216.1012 C8H15ClN5+ 1 216.101 0.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
61.9792 41017.8 1
68.0244 925017.5 35
71.0604 126421.1 4
79.0058 866817.4 33
96.0557 1626824.6 62
104.0011 1661710.4 63
110.0461 33191.5 1
132.0324 1330284.9 50
138.0775 412263.8 15
138.1028 229978.4 8
146.0229 934598 35
146.048 188498.9 7
174.0544 26094636.3 999
180.1245 109076.8 4
188.0697 166563.2 6
216.1012 22558671.7 863
//
