ACCESSION: MSBNK-Eawag-EQ366504
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-1920000000-f7e0239a650087ba795a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.64
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.26
58.995 C2H3S+ 1 58.995 0.04
62.0059 CH4NS+ 1 62.0059 0.86
68.0495 C4H6N+ 1 68.0495 0.06
69.0447 C3H5N2+ 1 69.0447 -0.07
70.0651 C4H8N+ 1 70.0651 -0.08
71.049 C4H7O+ 1 71.0491 -1.28
72.0444 C3H6NO+ 1 72.0444 -0.14
75.0263 C3H7S+ 1 75.0263 -0.37
81.0447 C4H5N2+ 1 81.0447 0.19
81.0573 C5H7N+ 1 81.0573 -0.01
82.0651 C5H8N+ 1 82.0651 -0.8
84.9839 C4H2Cl+ 1 84.984 -0.76
85.0106 C4H5S+ 1 85.0106 -0.32
87.0263 C4H7S+ 1 87.0263 0.37
96.0444 C5H6NO+ 2 96.0444 0.1
98.0601 C5H8NO+ 2 98.06 0.4
99.0441 C5H7O2+ 1 99.0441 0.55
100.0392 C4H6NO2+ 1 100.0393 -0.65
108.9839 C6H2Cl+ 1 108.984 -0.59
113.0294 C5H7NS+ 1 113.0294 0.6
114.0372 C5H8NS+ 1 114.0372 0.2
115.0212 C5H7OS+ 2 115.0212 -0.19
116.0529 C5H10NS+ 1 116.0528 0.55
116.0707 C5H10NO2+ 1 116.0706 0.82
126.0371 C6H8NS+ 1 126.0372 -0.69
126.055 C6H8NO2+ 2 126.055 0.6
127.0414 C9H5N+ 2 127.0417 -1.74
128.0527 C6H10NS+ 1 128.0528 -1.3
136.0078 C8H5Cl+ 1 136.0074 2.43
142.0322 C6H8NOS+ 2 142.0321 0.69
144.9607 C6H3Cl2+ 1 144.9606 0.75
147.9949 C8H3ClN+ 4 147.9949 0.52
151.0183 C8H6ClN+ 3 151.0183 -0.19
155.0605 C10H7N2+ 2 155.0604 0.94
156.9607 C7H3Cl2+ 1 156.9606 0.43
158.9762 C7H5Cl2+ 1 158.9763 -0.33
160.0427 C6H10NO2S+ 2 160.0427 0.4
162.0107 C9H5ClN+ 3 162.0105 1.09
162.9712 C6H5Cl2O+ 1 162.9712 -0.04
163.0183 C9H6ClN+ 4 163.0183 -0.3
164.0011 C7H3ClN3+ 4 164.001 0.36
170.9762 C8H5Cl2+ 2 170.9763 -0.42
171.9715 C7H4Cl2N+ 2 171.9715 -0.06
172.9552 C7H3Cl2O+ 2 172.9555 -1.95
172.9669 C3H6ClO4S+ 3 172.967 -0.48
177.0339 C10H8ClN+ 4 177.034 -0.27
180.0209 C9H7ClNO+ 4 180.0211 -0.88
183.9717 C8H4Cl2N+ 3 183.9715 0.65
185.9872 C8H6Cl2N+ 3 185.9872 0.37
190.0291 C10H7ClN2+ 4 190.0292 -0.41
192.0208 C10H7ClNO+ 6 192.0211 -1.14
195.9717 C9H4Cl2N+ 5 195.9715 0.71
197.9873 C12H3ClO+ 4 197.9867 2.91
201.9822 C8H6Cl2NO+ 4 201.9821 0.76
209.9873 C10H6Cl2N+ 5 209.9872 0.47
210.9824 C9H5Cl2N2+ 4 210.9824 -0.05
211.9666 C9H4Cl2NO+ 5 211.9664 0.49
212.9982 C9H7Cl2N2+ 6 212.9981 0.33
213.9822 C9H6Cl2NO+ 4 213.9821 0.39
215.9984 C10H4N2O2S+ 4 215.9988 -1.8
219.032 C11H8ClN2O+ 5 219.032 0.2
224.9981 C10H7Cl2N2+ 6 224.9981 0
227.9976 C10H8Cl2NO+ 4 227.9977 -0.55
231.0318 C12H8ClN2O+ 6 231.032 -0.51
237.9822 C11H6Cl2NO+ 5 237.9821 0.27
239.9979 C11H8Cl2NO+ 5 239.9977 0.73
240.9932 C7H10ClO5S+ 6 240.9932 -0.16
255.9927 C6H9ClN2O5S+ 6 255.9915 4.72
264.993 C12H7Cl2N2O+ 7 264.993 0.13
267.009 C9H12ClO5S+ 6 267.0088 0.57
268.9882 C11H7Cl2N2O2+ 5 268.9879 0.93
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0386 110884.3 10
54.0339 38568.1 3
55.0542 17790.1 1
56.0495 13200.6 1
58.995 85886.2 7
62.0059 15879.3 1
68.0495 22653.1 2
69.0447 52553.7 4
70.0651 355967.4 32
71.049 15514.3 1
72.0444 34843.5 3
75.0263 13584.9 1
81.0447 44566 4
81.0573 15250.3 1
82.0651 16063.8 1
84.9839 13668.6 1
85.0106 57122.9 5
87.0263 1683321 153
96.0444 21358.3 1
98.0601 130454.9 11
99.0441 53075.8 4
100.0392 19542.6 1
108.9839 17928.7 1
113.0294 13502 1
114.0372 10923978 999
115.0212 19463.2 1
116.0529 14209.4 1
116.0707 14805.5 1
126.0371 30682.3 2
126.055 33635.2 3
127.0414 24562.5 2
128.0527 33199.7 3
136.0078 28271.8 2
142.0322 397987.3 36
144.9607 23241.4 2
147.9949 31457.8 2
151.0183 52602.9 4
155.0605 35614 3
156.9607 212243.6 19
158.9762 30287.3 2
160.0427 1621025.4 148
162.0107 56047.3 5
162.9712 13238.7 1
163.0183 54741.8 5
164.0011 14151.9 1
170.9762 97378.5 8
171.9715 295914.6 27
172.9552 12704.6 1
172.9669 228087.5 20
177.0339 17181.5 1
180.0209 13067.8 1
183.9717 1572615.8 143
185.9872 319450.7 29
190.0291 78618.1 7
192.0208 12817.8 1
195.9717 1334288.1 122
197.9873 4096628.2 374
201.9822 18672.7 1
209.9873 500315.7 45
210.9824 16590.1 1
211.9666 3419745 312
212.9982 45747 4
213.9822 890813.8 81
215.9984 24197.6 2
219.032 20098.7 1
224.9981 101272.9 9
227.9976 20348 1
231.0318 15696.9 1
237.9822 112353.5 10
239.9979 85976.9 7
240.9932 15649.8 1
255.9927 181779.7 16
264.993 19393.6 1
267.009 37027.2 3
268.9882 42276.4 3
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