ACCESSION: MSBNK-Eawag-EA069813
RECORD_TITLE: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$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$SPLASH: splash10-00kb-1900000000-77f4fbf91ac0da8828de
PK$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
55.0291 C2H3N2+ 1 55.0291 0.1
61.9793 CHClN+ 1 61.9792 0.92
62.9633 CClO+ 1 62.9632 0.81
62.9996 C2H4Cl+ 1 62.9996 0.41
63.9949 CH3ClN+ 1 63.9949 0.42
66.0213 C3H2N2+ 1 66.0212 0.61
67.0291 C3H3N2+ 1 67.0291 0.53
70.04 C2H4N3+ 1 70.04 1.09
72.984 C3H2Cl+ 1 72.984 0.77
73.9792 C2HClN+ 1 73.9792 0.63
73.9918 C3H3Cl+ 1 73.9918 0.55
74.9872 C2H2ClN+ 1 74.987 1.76
74.9996 C3H4Cl+ 1 74.9996 -0.46
75.9711 C2HClO+ 1 75.971 1.14
75.9949 C2H3ClN+ 1 75.9949 0.75
82.0288 C4H4NO+ 1 82.0287 0.73
83.0242 C3H3N2O+ 1 83.024 2.3
83.0365 C4H5NO+ 1 83.0366 -0.42
83.0478 C3H5N3+ 1 83.0478 0.02
85.9793 C3HClN+ 1 85.9792 1.24
87.9949 C3H3ClN+ 1 87.9949 0.53
89.0027 C3H4ClN+ 1 89.0027 0.47
90.0106 C3H5ClN+ 1 90.0105 0.63
90.9946 C3H4ClO+ 1 90.9945 0.56
91.0058 C2H4ClN2+ 1 91.0058 0.31
99.995 C4H3ClN+ 1 99.9949 1.07
100.9901 C3H2ClN2+ 1 100.9901 0.47
101.9742 C3HClNO+ 1 101.9741 1
103.0058 C3H4ClN2+ 1 103.0058 0.46
103.9899 C3H3ClNO+ 1 103.9898 1.08
110.0349 C4H4N3O+ 1 110.0349 -0.17
116.9977 C4H4ClNO+ 1 116.9976 0.66
119.0008 C3H4ClN2O+ 1 119.0007 1.2
126.0299 C4H4N3O2+ 1 126.0298 0.85
128.9851 C4H2ClN2O+ 1 128.985 0.49
146.0116 C4H5ClN3O+ 1 146.0116 0.23
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
54.0338 73979.6 32
55.0179 2965.5 1
55.0291 12809.6 5
61.9793 3508.1 1
62.9633 6021.3 2
62.9996 9021.6 4
63.9949 35161.8 15
66.0213 35237.2 15
67.0291 9759.8 4
70.04 11803.2 5
72.984 65351.9 29
73.9792 40333.4 17
73.9918 13422.1 5
74.9872 2648.7 1
74.9996 5789 2
75.9711 7861.5 3
75.9949 110081.2 48
82.0288 13593.9 6
83.0242 2922.4 1
83.0365 10938.4 4
83.0478 25256.6 11
85.9793 2624.9 1
87.9949 181493.5 80
89.0027 50329 22
90.0106 48228.6 21
90.9946 3394.8 1
91.0058 27009.8 12
99.995 5904.5 2
100.9901 672090.3 298
101.9742 48870.6 21
103.0058 30852 13
103.9899 8777.4 3
110.0349 14646.1 6
116.9977 1162536.2 516
119.0008 7865.2 3
126.0299 3734.6 1
128.9851 27467.6 12
146.0116 2248173 999
//
