ACCESSION: MSBNK-Eawag-EQ366505
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-03di-2910000000-6d4cfcf897953331b1e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.82
54.0339 C3H4N+ 1 54.0338 0.82
55.0543 C4H7+ 1 55.0542 0.61
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.55
62.0059 CH4NS+ 1 62.0059 0.22
68.0495 C4H6N+ 1 68.0495 0.65
69.0448 C3H5N2+ 1 69.0447 0.51
70.0651 C4H8N+ 1 70.0651 0.2
70.9948 C3H3S+ 1 70.995 -2.78
71.0491 C4H7O+ 1 71.0491 -0.58
72.0444 C3H6NO+ 1 72.0444 -0.42
72.0809 C4H10N+ 1 72.0808 1.45
72.9839 C3H2Cl+ 1 72.984 -0.74
75.023 C6H3+ 1 75.0229 0.45
75.0263 C3H7S+ 1 75.0263 0.43
80.0495 C5H6N+ 1 80.0495 0.18
81.0336 C5H5O+ 2 81.0335 1.59
81.0448 C4H5N2+ 1 81.0447 0.56
81.0574 C5H7N+ 1 81.0573 0.98
82.0652 C5H8N+ 1 82.0651 0.54
84.9839 C4H2Cl+ 1 84.984 -0.17
85.0107 C4H5S+ 1 85.0106 0.5
87.0263 C4H7S+ 1 87.0263 0.49
94.0652 C6H8N+ 1 94.0651 0.58
96.0444 C5H6NO+ 2 96.0444 0.21
98.0601 C5H8NO+ 2 98.06 0.51
98.9995 C5H4Cl+ 1 98.9996 -0.55
99.0264 C5H7S+ 1 99.0263 0.83
99.0441 C5H7O2+ 1 99.0441 0.85
108.984 C6H2Cl+ 1 108.984 0.15
112.979 C5H2ClO+ 2 112.9789 1.43
113.0296 C5H7NS+ 1 113.0294 2.11
114.0373 C5H8NS+ 1 114.0372 0.56
120.9607 C4H3Cl2+ 1 120.9606 0.56
122.9997 C7H4Cl+ 1 122.9996 0.37
123.995 C6H3ClN+ 2 123.9949 0.78
126.0336 C9H4N+ 2 126.0338 -1.47
126.9947 C6H4ClO+ 2 126.9945 1.74
127.0417 C9H5N+ 1 127.0417 0.39
128.0024 C6H5ClO+ 2 128.0023 0.67
128.0495 C9H6N+ 1 128.0495 0.35
132.9606 C5H3Cl2+ 1 132.9606 -0.16
136.0076 C8H5Cl+ 1 136.0074 1.11
142.0323 C6H8NOS+ 2 142.0321 0.98
144.9606 C6H3Cl2+ 1 144.9606 0.06
145.9684 C6H4Cl2+ 1 145.9685 -0.32
147.9949 C8H3ClN+ 3 147.9949 0.65
149.0028 C8H4ClN+ 3 149.0027 0.68
150.0108 C8H5ClN+ 1 150.0105 2.24
151.0184 C8H6ClN+ 3 151.0183 0.61
154.0402 C9H4N3+ 2 154.04 1.15
155.0605 C10H7N2+ 2 155.0604 0.55
156.9608 C7H3Cl2+ 1 156.9606 0.94
157.9557 C6H2Cl2N+ 1 157.9559 -0.83
158.9764 C7H5Cl2+ 1 158.9763 0.81
159.9716 C6H4Cl2N+ 2 159.9715 0.49
160.0428 C6H10NO2S+ 2 160.0427 0.71
162.0106 C9H5ClN+ 4 162.0105 0.35
162.9713 C6H5Cl2O+ 1 162.9712 0.63
163.006 C5H7O4S+ 4 163.006 0.15
163.0184 C9H6ClN+ 4 163.0183 0.26
164.0011 C7H3ClN3+ 4 164.001 0.54
164.0263 C9H7ClN+ 3 164.0262 0.71
166.0055 C8H5ClNO+ 4 166.0054 0.62
167.0136 C5H9Cl2N2+ 2 167.0137 -0.78
170.9764 C8H5Cl2+ 2 170.9763 0.46
171.9716 C7H4Cl2N+ 2 171.9715 0.46
172.9669 C3H6ClO4S+ 3 172.967 -0.25
177.0342 C10H8ClN+ 4 177.034 1.25
178.0053 C9H5ClNO+ 5 178.0054 -0.44
183.9717 C8H4Cl2N+ 4 183.9715 0.86
185.9873 C8H6Cl2N+ 3 185.9872 0.53
189.0215 C7H9O4S+ 4 189.0216 -0.35
192.0212 C10H7ClNO+ 5 192.0211 0.69
195.9717 C9H4Cl2N+ 5 195.9715 0.96
197.9873 C12H3ClO+ 4 197.9867 3.21
201.9824 C8H6Cl2NO+ 4 201.9821 1.66
209.9874 C10H6Cl2N+ 5 209.9872 0.85
210.9822 C9H5Cl2N2+ 5 210.9824 -0.85
211.9666 C9H4Cl2NO+ 5 211.9664 0.87
212.9982 C9H7Cl2N2+ 6 212.9981 0.33
213.9822 C9H6Cl2NO+ 4 213.9821 0.67
215.9978 C9H8Cl2NO+ 4 215.9977 0.39
222.9824 C10H5Cl2N2+ 6 222.9824 -0.27
237.9822 C11H6Cl2NO+ 5 237.9821 0.4
258.043 C10H12NO5S+ 7 258.0431 -0.27
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.0386 380444.6 46
54.0339 52607.2 6
55.0543 52295 6
58.995 212085.7 26
59.9665 12726.6 1
62.0059 30696.9 3
68.0495 19040.9 2
69.0448 68890.7 8
70.0651 849993.8 104
70.9948 12185 1
71.0491 54900.8 6
72.0444 11285.6 1
72.0809 23168.4 2
72.9839 13941 1
75.023 14173.7 1
75.0263 21728.1 2
80.0495 17160.7 2
81.0336 13603.6 1
81.0448 77661.7 9
81.0574 28812.6 3
82.0652 17511.6 2
84.9839 73209.7 9
85.0107 132056.6 16
87.0263 3261773.2 402
94.0652 11794.8 1
96.0444 15485.5 1
98.0601 115946.8 14
98.9995 15564.3 1
99.0264 13474.5 1
99.0441 50024.8 6
108.984 157023.9 19
112.979 13431.7 1
113.0296 27917.6 3
114.0373 8094646 999
120.9607 30483.6 3
122.9997 19123 2
123.995 64851.2 8
126.0336 11277.3 1
126.9947 26195.6 3
127.0417 107058.4 13
128.0024 43526 5
128.0495 21986.5 2
132.9606 25983 3
136.0076 93212.8 11
142.0323 180785.6 22
144.9606 125317 15
145.9684 16683.9 2
147.9949 208381.8 25
149.0028 150178.4 18
150.0108 19463.3 2
151.0184 176881.3 21
154.0402 38761.8 4
155.0605 73622.4 9
156.9608 1311686.4 161
157.9557 24570.6 3
158.9764 86227.1 10
159.9716 12562.5 1
160.0428 227417.5 28
162.0106 62404.7 7
162.9713 86203.6 10
163.006 20837.5 2
163.0184 116468.4 14
164.0011 97770.9 12
164.0263 21863.1 2
166.0055 61641.8 7
167.0136 18718.1 2
170.9764 106032.3 13
171.9716 620125.7 76
172.9669 1228704 151
177.0342 16834.3 2
178.0053 19232.2 2
183.9717 2681524.5 330
185.9873 446071.5 55
189.0215 53203.3 6
192.0212 17747.6 2
195.9717 1169472.2 144
197.9873 1852232.5 228
201.9824 41483.5 5
209.9874 339095 41
210.9822 23337.9 2
211.9666 1358899 167
212.9982 29170.1 3
213.9822 376547.9 46
215.9978 32930.6 4
222.9824 41249 5
237.9822 15864.7 1
258.043 12907.3 1
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