ACCESSION: MSBNK-Eawag-EA069806
RECORD_TITLE: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-0900000000-7dcd70b71c95445e2cb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.01
55.0291 C2H3N2+ 1 55.0291 0.64
62.9996 C2H4Cl+ 1 62.9996 -0.07
63.9949 CH3ClN+ 1 63.9949 0.73
66.0215 C3H2N2+ 1 66.0212 4.1
67.0291 C3H3N2+ 1 67.0291 0.83
70.0401 C2H4N3+ 1 70.04 1.81
72.984 C3H2Cl+ 1 72.984 1.31
73.9793 C2HClN+ 1 73.9792 1.85
73.992 C3H3Cl+ 1 73.9918 2.44
74.9996 C3H4Cl+ 1 74.9996 0.21
75.995 C2H3ClN+ 1 75.9949 1.54
82.0289 C4H4NO+ 1 82.0287 1.34
83.0366 C4H5NO+ 1 83.0366 0.54
83.0478 C3H5N3+ 1 83.0478 0.26
87.995 C3H3ClN+ 1 87.9949 1.44
89.0028 C3H4ClN+ 1 89.0027 1.26
90.0106 C3H5ClN+ 1 90.0105 0.96
91.006 C2H4ClN2+ 1 91.0058 2.61
99.9944 C4H3ClN+ 1 99.9949 -4.83
100.9902 C3H2ClN2+ 1 100.9901 0.97
101.9743 C3HClNO+ 1 101.9741 1.39
103.0059 C3H4ClN2+ 1 103.0058 1.63
110.035 C4H4N3O+ 1 110.0349 1.38
116.9977 C4H4ClNO+ 1 116.9976 0.92
119.0008 C3H4ClN2O+ 1 119.0007 0.87
128.9851 C4H2ClN2O+ 1 128.985 0.65
146.0117 C4H5ClN3O+ 1 146.0116 1.12
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
54.0339 68585.1 11
55.0291 11069.1 1
62.9996 12510.6 2
63.9949 29392.5 4
66.0215 10537.8 1
67.0291 7658 1
70.0401 16321 2
72.984 77273.8 12
73.9793 16345.9 2
73.992 15711.2 2
74.9996 9914.5 1
75.995 100721.4 16
82.0289 29062.7 4
83.0366 14849.9 2
83.0478 13301.2 2
87.995 102711.4 16
89.0028 51829.2 8
90.0106 88332.3 14
91.006 17616.7 2
99.9944 6500.4 1
100.9902 478188.1 78
101.9743 40240.1 6
103.0059 32834.5 5
110.035 20401.5 3
116.9977 1083323.1 176
119.0008 11438.4 1
128.9851 31496.8 5
146.0117 6120684.4 999
//
