ACCESSION: MSBNK-Eawag-EA069807
RECORD_TITLE: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 698
CH$NAME: Chloridazone-desphenyl
CH$NAME: 3(2H)-Pyridazinone, 5-amino-4-chloro-
CH$NAME: 4-amino-5-chloro-1H-pyridazin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H4ClN3O
CH$EXACT_MASS: 145.0043
CH$SMILES: c1(c(nncc1N)O)Cl
CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
CH$LINK: CAS
6339-19-1
CH$LINK: PUBCHEM
CID:95827
CH$LINK: INCHIKEY
FEWPCPCEGBPTAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
86506
CH$LINK: COMPTOX
DTXSID50212792
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 146.0113
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0116
MS$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$SPLASH: splash10-00kb-1900000000-376c40af93bb3cdda57e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.1
55.0179 C3H3O+ 1 55.0178 0.89
55.029 C2H3N2+ 1 55.0291 -1.54
61.9795 CHClN+ 1 61.9792 4.31
62.9634 CClO+ 1 62.9632 2.88
62.9996 C2H4Cl+ 1 62.9996 0.41
63.9949 CH3ClN+ 1 63.9949 0.42
66.0213 C3H2N2+ 1 66.0212 0.31
67.0291 C3H3N2+ 1 67.0291 0.08
70.0401 C2H4N3+ 1 70.04 1.23
71.0239 C2H3N2O+ 1 71.024 -1.11
72.984 C3H2Cl+ 1 72.984 0.49
73.9792 C2HClN+ 1 73.9792 -0.04
73.9919 C3H3Cl+ 1 73.9918 1.09
74.9871 C2H2ClN+ 1 74.987 0.69
74.9996 C3H4Cl+ 1 74.9996 0.08
75.9712 C2HClO+ 1 75.971 2.58
75.9949 C2H3ClN+ 1 75.9949 0.75
82.0288 C4H4NO+ 1 82.0287 0.73
83.024 C3H3N2O+ 1 83.024 0.13
83.0366 C4H5NO+ 1 83.0366 0.06
83.0479 C3H5N3+ 1 83.0478 0.98
85.9795 C3HClN+ 1 85.9792 3.22
87.9949 C3H3ClN+ 1 87.9949 0.65
89.0027 C3H4ClN+ 1 89.0027 0.69
90.0105 C3H5ClN+ 1 90.0105 -0.04
90.9944 C3H4ClO+ 1 90.9945 -1.64
91.0058 C2H4ClN2+ 1 91.0058 0.85
99.995 C4H3ClN+ 1 99.9949 1.67
100.9901 C3H2ClN2+ 1 100.9901 -0.12
101.9742 C3HClNO+ 1 101.9741 0.41
103.0058 C3H4ClN2+ 1 103.0058 0.46
103.9899 C3H3ClNO+ 1 103.9898 1.08
110.0349 C4H4N3O+ 1 110.0349 0.2
116.9976 C4H4ClNO+ 1 116.9976 0.15
119.001 C3H4ClN2O+ 1 119.0007 2.46
126.0294 C4H4N3O2+ 1 126.0298 -3.28
128.9851 C4H2ClN2O+ 1 128.985 0.57
146.0115 C4H5ClN3O+ 1 146.0116 -0.18
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.0338 92093.2 31
55.0179 4014.9 1
55.029 12496.4 4
61.9795 7290.4 2
62.9634 5860.6 2
62.9996 13542.6 4
63.9949 51616.2 17
66.0213 47617.9 16
67.0291 13439.4 4
70.0401 21492.3 7
71.0239 4233.2 1
72.984 98688 34
73.9792 47594.1 16
73.9919 24577.3 8
74.9871 3713.4 1
74.9996 12347.7 4
75.9712 11136.8 3
75.9949 170036.6 58
82.0288 23703 8
83.024 3593.7 1
83.0366 15699.2 5
83.0479 33051.1 11
85.9795 9662.7 3
87.9949 229847.3 79
89.0027 57232 19
90.0105 64319 22
90.9944 4117.1 1
91.0058 36329.1 12
99.995 7529.6 2
100.9901 845821.8 292
101.9742 65174 22
103.0058 51173 17
103.9899 13813.7 4
110.0349 20952.2 7
116.9976 1456808.3 504
119.001 8758.9 3
126.0294 5634.2 1
128.9851 37009.7 12
146.0115 2886535.8 999
//
