ACCESSION: MSBNK-Eawag-EQ366509
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3665
CH$NAME: Dicloxacillin
CH$NAME: 6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O5S
CH$EXACT_MASS: 469.02660
CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
CH$LINK: CAS
3116-76-5
CH$LINK: PUBCHEM
CID:3041
CH$LINK: INCHIKEY
YFAGHNZHGGCZAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2933
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 470.0332
MS$FOCUSED_ION: PRECURSOR_M/Z 470.0339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9100000000-5227d89d89bc10cf1d77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.01
53.9974 C2NO+ 1 53.9974 -0.19
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.61
57.0574 C3H7N+ 1 57.0573 1.04
57.9872 C2H2S+ 1 57.9872 0.65
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 0.72
59.9902 CH2NS+ 1 59.9902 -0.44
60.984 C2H2Cl+ 1 60.984 -0.07
61.0073 C5H+ 1 61.0073 0.39
62.006 CH4NS+ 1 62.0059 1.02
62.0151 C5H2+ 1 62.0151 0.62
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.38
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 0.82
66.0338 C4H4N+ 1 66.0338 -0.39
67.0417 C4H5N+ 1 67.0417 1.18
68.0496 C4H6N+ 1 68.0495 1.68
69.0448 C3H5N2+ 1 69.0447 0.66
70.0652 C4H8N+ 1 70.0651 0.49
70.995 C3H3S+ 1 70.995 0.46
71.9762 C3HCl+ 1 71.9761 0.57
72.0029 C3H4S+ 1 72.0028 0.66
72.984 C3H2Cl+ 1 72.984 0.49
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 0.05
76.0182 C5H2N+ 1 76.0182 0.19
76.0307 C6H4+ 1 76.0308 -0.02
77.0021 C5HO+ 1 77.0022 -1.05
77.0386 C6H5+ 1 77.0386 0.69
78.0338 C5H4N+ 1 78.0338 -0.58
79.0179 C5H3O+ 1 79.0178 0.74
79.0291 C4H3N2+ 1 79.0291 -0.06
80.0495 C5H6N+ 1 80.0495 0.18
81.0447 C4H5N2+ 1 81.0447 0.19
82.945 CHCl2+ 1 82.945 0.34
83.9762 C4HCl+ 1 83.9761 0.49
84.984 C4H2Cl+ 1 84.984 0.07
85.0074 C7H+ 1 85.0073 0.87
85.0107 C4H5S+ 1 85.0106 0.85
86.0151 C7H2+ 1 86.0151 0.45
86.9633 C3ClO+ 1 86.9632 0.47
87.0104 C6HN+ 1 87.0104 0.68
87.023 C7H3+ 1 87.0229 0.96
88.0182 C6H2N+ 1 88.0182 0.62
89.0023 C6HO+ 2 89.0022 0.66
89.0386 C7H5+ 1 89.0386 0.04
90.0338 C6H4N+ 1 90.0338 0.05
92.0258 C6H4O+ 2 92.0257 0.91
93.0449 C5H5N2+ 1 93.0447 2.32
94.0653 C6H8N+ 1 94.0651 2.28
95.0494 C6H7O+ 2 95.0491 2.51
95.9762 C5HCl+ 1 95.9761 0.63
96.0445 C5H6NO+ 2 96.0444 0.83
96.9841 C5H2Cl+ 1 96.984 1.09
97.9793 C4HClN+ 1 97.9792 0.78
98.0152 C8H2+ 1 98.0151 1.11
98.9997 C5H4Cl+ 1 98.9996 1.07
99.0104 C7HN+ 1 99.0104 0.8
99.023 C8H3+ 1 99.0229 1.05
100.0183 C7H2N+ 1 100.0182 1.24
100.0216 C4H6NS+ 1 100.0215 0.93
106.945 C3HCl2+ 1 106.945 0.64
107.9761 C6HCl+ 1 107.9761 -0.46
108.984 C6H2Cl+ 1 108.984 0.88
109.9918 C6H3Cl+ 1 109.9918 0.37
112.0183 C8H2N+ 2 112.0182 1.2
112.0218 C5H6NS+ 1 112.0215 2.08
113.0387 C9H5+ 1 113.0386 0.91
114.0339 C8H4N+ 1 114.0338 0.92
115.0419 C8H5N+ 2 115.0417 1.82
118.0289 C7H4NO+ 2 118.0287 1.18
118.9451 C4HCl2+ 1 118.945 1.25
120.984 C7H2Cl+ 1 120.984 0.79
121.9794 C6HClN+ 1 121.9792 1.78
121.9918 C7H3Cl+ 1 121.9918 0.5
122.9998 C7H4Cl+ 1 122.9996 2
123.0105 C9HN+ 2 123.0104 1.54
123.9951 C6H3ClN+ 1 123.9949 2.39
127.0419 C9H5N+ 2 127.0417 1.65
128.0024 C6H5ClO+ 2 128.0023 0.2
128.0495 C9H6N+ 2 128.0495 -0.2
130.9451 C5HCl2+ 1 130.945 1.13
132.961 C5H3Cl2+ 1 132.9606 2.54
145.0161 C5H6ClN2O+ 4 145.0163 -1.56
149.0026 C8H4ClN+ 4 149.0027 -0.26
153.9819 C4H6Cl2NO+ 2 153.9821 -1.27
156.9608 C7H3Cl2+ 1 156.9606 1.2
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
50.0152 47084.5 16
51.023 26443 9
52.0182 56292 19
53.0022 42006.7 14
53.0386 139355.7 47
53.9974 3642.6 1
54.0339 30422.9 10
55.0178 4254.3 1
55.0543 11686.3 4
56.0495 11567.3 3
57.0574 3227.1 1
57.9872 51801.6 17
58.995 439094.7 150
59.9665 70046.4 24
59.9902 5594.1 1
60.984 19763.6 6
61.0073 157228.8 53
62.006 16335.9 5
62.0151 213236.9 73
63.023 482457.8 165
64.0182 100977 34
65.0022 12742.4 4
65.0386 34112.6 11
66.0338 3974.1 1
67.0417 15467.4 5
68.0496 3433.7 1
69.0448 17342.6 5
70.0652 46385.2 15
70.995 38638 13
71.9762 14772.6 5
72.0029 3493.7 1
72.984 931229.3 319
74.0151 2913151.8 999
75.0229 565829.6 194
76.0182 52596.1 18
76.0307 14425.5 4
77.0021 5970.7 2
77.0386 3161.7 1
78.0338 4459.2 1
79.0179 16333 5
79.0291 3362 1
80.0495 36995.3 12
81.0447 3706 1
82.945 167425 57
83.9762 116270.8 39
84.984 87310.1 29
85.0074 26449.5 9
85.0107 12270.7 4
86.0151 139714.4 47
86.9633 21057.8 7
87.0104 87747.4 30
87.023 392437.2 134
88.0182 324266.7 111
89.0023 61143.6 20
89.0386 44085.5 15
90.0338 4834.9 1
92.0258 4788.1 1
93.0449 5029.2 1
94.0653 4910.3 1
95.0494 5707.5 1
95.9762 56870.1 19
96.0445 2968.1 1
96.9841 264223.4 90
97.9793 80619.7 27
98.0152 52336.1 17
98.9997 11240.4 3
99.0104 63893.2 21
99.023 22417.9 7
100.0183 109708.3 37
100.0216 17188.2 5
106.945 198319 68
107.9761 20803.4 7
108.984 387755.2 132
109.9918 33432 11
112.0183 15122.6 5
112.0218 4164.3 1
113.0387 12526.5 4
114.0339 386748.8 132
115.0419 5345.2 1
118.0289 5036.9 1
118.9451 4622.9 1
120.984 33609.7 11
121.9794 13405.7 4
121.9918 34159 11
122.9998 12567 4
123.0105 4123.6 1
123.9951 16657.8 5
127.0419 6146.6 2
128.0024 10588.1 3
128.0495 2970 1
130.9451 25293.4 8
132.961 16845.7 5
145.0161 3112.5 1
149.0026 7830.3 2
153.9819 15782.3 5
156.9608 68726.8 23
//
