ACCESSION: MSBNK-Eawag-EA069812
RECORD_TITLE: Chloridazone-desphenyl; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-0900000000-832ddebfd89672795702
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.1
55.0291 C2H3N2+ 1 55.0291 1.01
62.9996 C2H4Cl+ 1 62.9996 -0.07
63.9949 CH3ClN+ 1 63.9949 0.11
66.0213 C3H2N2+ 1 66.0212 0.16
67.0291 C3H3N2+ 1 67.0291 0.83
70.04 C2H4N3+ 1 70.04 0.52
72.984 C3H2Cl+ 1 72.984 0.08
73.9792 C2HClN+ 1 73.9792 0.23
73.9919 C3H3Cl+ 1 73.9918 1.23
74.9996 C3H4Cl+ 1 74.9996 -0.19
75.9711 C2HClO+ 1 75.971 1
75.9949 C2H3ClN+ 1 75.9949 0.35
82.0288 C4H4NO+ 1 82.0287 0.24
83.0366 C4H5NO+ 1 83.0366 0.66
83.0479 C3H5N3+ 1 83.0478 1.1
87.9949 C3H3ClN+ 1 87.9949 0.19
89.0027 C3H4ClN+ 1 89.0027 0.36
90.0105 C3H5ClN+ 1 90.0105 -0.15
91.0058 C2H4ClN2+ 1 91.0058 0.09
100.9901 C3H2ClN2+ 1 100.9901 0.28
101.9742 C3HClNO+ 1 101.9741 0.41
103.0058 C3H4ClN2+ 1 103.0058 0.76
110.0349 C4H4N3O+ 1 110.0349 0.02
116.9976 C4H4ClNO+ 1 116.9976 0.32
119.0008 C3H4ClN2O+ 1 119.0007 1.37
128.9851 C4H2ClN2O+ 1 128.985 0.26
146.0116 C4H5ClN3O+ 1 146.0116 0.17
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
54.0338 55525.1 11
55.0291 7800 1
62.9996 9447 1
63.9949 18375.3 3
66.0213 8481.2 1
67.0291 5560.7 1
70.04 8931.4 1
72.984 48970.3 9
73.9792 15582.5 3
73.9919 5893.2 1
74.9996 10008.6 1
75.9711 5473.2 1
75.9949 71655.7 14
82.0288 18609.5 3
83.0366 11375.7 2
83.0479 11479 2
87.9949 71411.6 14
89.0027 30193.5 6
90.0105 49385.3 9
91.0058 12531.5 2
100.9901 348971.1 69
101.9742 23180.1 4
103.0058 19786.4 3
110.0349 17343.8 3
116.9976 855015.4 170
119.0008 10015 1
128.9851 20458.4 4
146.0116 5023072.5 999
//
