ACCESSION: MSBNK-Eawag-EQ366506
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-08mr-3900000000-c8c5035e9d6c04224e4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.86
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 1.11
54.0339 C3H4N+ 1 54.0338 0.82
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 1.15
57.9871 C2H2S+ 1 57.9872 -0.39
58.995 C2H3S+ 1 58.995 0.55
59.9665 COS+ 1 59.9664 0.38
62.0059 CH4NS+ 1 62.0059 0.86
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 0.05
67.0417 C4H5N+ 1 67.0417 0.29
68.0494 C4H6N+ 1 68.0495 -0.38
69.0447 C3H5N2+ 1 69.0447 0.37
70.0652 C4H8N+ 1 70.0651 0.35
70.9949 C3H3S+ 1 70.995 -0.95
71.0491 C4H7O+ 1 71.0491 -0.58
72.0027 C3H4S+ 1 72.0028 -1.15
72.0808 C4H10N+ 1 72.0808 0.48
72.9839 C3H2Cl+ 1 72.984 -0.74
73.0107 C3H5S+ 1 73.0106 0.72
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 0.18
75.0262 C3H7S+ 1 75.0263 -0.9
77.0021 C5HO+ 1 77.0022 -1.05
79.0292 C4H3N2+ 1 79.0291 1.08
80.0495 C5H6N+ 1 80.0495 0.18
81.0336 C5H5O+ 1 81.0335 0.73
81.0448 C4H5N2+ 1 81.0447 0.68
81.0573 C5H7N+ 1 81.0573 -0.38
82.0651 C5H8N+ 1 82.0651 0.17
82.9448 CHCl2+ 1 82.945 -2.31
84.9839 C4H2Cl+ 1 84.984 -0.05
85.0107 C4H5S+ 1 85.0106 0.38
86.0061 C3H4NS+ 1 86.0059 1.78
86.0185 C4H6S+ 1 86.0185 0.32
86.9633 C3ClO+ 1 86.9632 0.47
87.0263 C4H7S+ 1 87.0263 0.6
88.0181 C6H2N+ 1 88.0182 -1.31
89.0386 C7H5+ 1 89.0386 -0.07
93.0447 C5H5N2+ 1 93.0447 -0.48
94.0651 C6H8N+ 1 94.0651 -0.06
95.0605 C5H7N2+ 1 95.0604 1.53
95.0728 C6H9N+ 1 95.073 -1.48
96.9841 C5H2Cl+ 1 96.984 1.5
98.0601 C5H8NO+ 2 98.06 0.91
98.9996 C5H4Cl+ 1 98.9996 -0.14
99.023 C8H3+ 1 99.0229 0.84
99.026 C5H7S+ 1 99.0263 -3.11
99.0441 C5H7O2+ 1 99.0441 0.34
100.0182 C7H2N+ 1 100.0182 0.35
100.0214 C4H6NS+ 1 100.0215 -1.77
102.0465 C8H6+ 1 102.0464 1.45
104.0494 C7H6N+ 1 104.0495 -0.34
105.0368 C4H9OS+ 1 105.0369 -0.31
105.0448 C6H5N2+ 1 105.0447 0.62
106.945 C3HCl2+ 1 106.945 0.64
108.984 C6H2Cl+ 1 108.984 0.7
109.9918 C6H3Cl+ 1 109.9918 0.1
112.0217 C5H6NS+ 1 112.0215 1.01
112.9789 C5H2ClO+ 2 112.9789 0.72
113.0294 C5H7NS+ 1 113.0294 0.52
114.0373 C5H8NS+ 1 114.0372 0.73
116.0495 C8H6N+ 1 116.0495 0.12
118.0288 C7H4NO+ 2 118.0287 0.42
120.9607 C4H3Cl2+ 1 120.9606 0.89
120.9839 C7H2Cl+ 1 120.984 -0.12
121.9917 C7H3Cl+ 1 121.9918 -0.57
122.9996 C7H4Cl+ 1 122.9996 0.29
123.995 C6H3ClN+ 2 123.9949 1.02
126.0337 C9H4N+ 2 126.0338 -0.68
126.9946 C6H4ClO+ 2 126.9945 0.56
127.0417 C9H5N+ 2 127.0417 0.63
128.0024 C6H5ClO+ 2 128.0023 0.59
128.0495 C9H6N+ 1 128.0495 0.27
129.0447 C8H5N2+ 1 129.0447 0.04
132.9607 C5H3Cl2+ 1 132.9606 0.36
134.9998 C8H4Cl+ 1 134.9996 1.15
135.9949 C7H3ClN+ 2 135.9949 0.2
136.0076 C8H5Cl+ 1 136.0074 1.18
139.006 C3H7O4S+ 2 139.006 0.17
140.0493 C10H6N+ 2 140.0495 -1.4
142.0323 C6H8NOS+ 2 142.0321 1.4
144.9607 C6H3Cl2+ 1 144.9606 0.54
145.9682 C6H4Cl2+ 1 145.9685 -1.69
146.06 C9H8NO+ 3 146.06 0.07
147.9949 C8H3ClN+ 4 147.9949 0.52
149.0028 C8H4ClN+ 3 149.0027 0.95
150.0108 C8H5ClN+ 1 150.0105 1.84
151.0184 C8H6ClN+ 3 151.0183 0.54
154.0054 C7H5ClNO+ 3 154.0054 0.01
154.0401 C9H4N3+ 2 154.04 0.63
155.0008 C3H7O5S+ 4 155.0009 -0.59
155.0605 C10H7N2+ 2 155.0604 1
156.9608 C7H3Cl2+ 1 156.9606 0.94
157.956 C6H2Cl2N+ 1 157.9559 0.44
158.9764 C7H5Cl2+ 1 158.9763 0.74
159.9715 C6H4Cl2N+ 2 159.9715 -0.07
160.0427 C6H10NO2S+ 2 160.0427 0.21
161.0027 C9H4ClN+ 4 161.0027 -0.11
162.0107 C9H5ClN+ 4 162.0105 0.97
162.9713 C6H5Cl2O+ 1 162.9712 0.51
163.0059 C5H7O4S+ 4 163.006 -0.28
163.0183 C9H6ClN+ 4 163.0183 0.01
164.0011 C7H3ClN3+ 4 164.001 0.36
164.0263 C9H7ClN+ 3 164.0262 0.96
166.0056 C8H5ClNO+ 4 166.0054 0.98
167.0134 C8H6ClNO+ 4 167.0132 0.76
169.0761 C11H9N2+ 2 169.076 0.56
170.9637 C7H3Cl2N+ 2 170.9637 0.14
170.9764 C8H5Cl2+ 2 170.9763 0.87
171.9716 C7H4Cl2N+ 2 171.9715 0.52
172.967 C3H6ClO4S+ 3 172.967 -0.14
178.0053 C9H5ClNO+ 5 178.0054 -0.44
180.0213 C9H7ClNO+ 4 180.0211 1.12
183.9717 C8H4Cl2N+ 4 183.9715 0.97
184.9794 C8H5Cl2N+ 3 184.9794 0.02
185.9873 C8H6Cl2N+ 4 185.9872 0.69
189.0215 C7H9O4S+ 4 189.0216 -0.35
189.9821 C7H6Cl2NO+ 2 189.9821 0.18
190.029 C10H7ClN2+ 5 190.0292 -1.09
192.021 C10H7ClNO+ 5 192.0211 -0.41
195.9717 C9H4Cl2N+ 5 195.9715 0.86
197.9873 C12H3ClO+ 4 197.9867 3.16
201.9822 C8H6Cl2NO+ 4 201.9821 0.47
203.0371 C11H8ClN2+ 4 203.0371 0.33
209.9873 C10H6Cl2N+ 5 209.9872 0.38
211.9667 C9H4Cl2NO+ 5 211.9664 1.06
212.9985 C6H10ClO4S+ 5 212.9983 0.97
213.9824 C9H6Cl2NO+ 4 213.9821 1.47
215.9977 C9H8Cl2NO+ 4 215.9977 -0.12
258.0433 C10H12NO5S+ 7 258.0431 0.81
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
50.0151 14745.8 3
51.023 11846.1 3
52.0182 4134.3 1
53.0386 569024.1 153
53.9975 3718.9 1
54.0339 57910.7 15
55.0543 67519 18
56.0495 6655.3 1
57.9871 4247.6 1
58.995 336157.8 90
59.9665 24798.3 6
62.0059 41110.4 11
63.0229 6758 1
65.0386 7217.7 1
67.0417 4297.9 1
68.0494 16317.9 4
69.0447 59168.4 15
70.0652 1113249 301
70.9949 12093.6 3
71.0491 49166.1 13
72.0027 4009.7 1
72.0808 25265.4 6
72.9839 56944.5 15
73.0107 6360.3 1
74.0151 56849.7 15
75.0229 19904.8 5
75.0262 32232.4 8
77.0021 11682.6 3
79.0292 4036.4 1
80.0495 31037.6 8
81.0336 14543.6 3
81.0448 83339.8 22
81.0573 34187.5 9
82.0651 19449.9 5
82.9448 3748 1
84.9839 102781.3 27
85.0107 205771.8 55
86.0061 4982.1 1
86.0185 6942.8 1
86.9633 272844 73
87.0263 2940263.2 795
88.0181 5292.2 1
89.0386 5192.4 1
93.0447 23213.8 6
94.0651 13638.4 3
95.0605 4827.2 1
95.0728 4235.3 1
96.9841 26586.6 7
98.0601 50103.2 13
98.9996 29788.4 8
99.023 21872.8 5
99.026 5683.5 1
99.0441 28574 7
100.0182 28837.7 7
100.0214 5203.9 1
102.0465 4482.5 1
104.0494 4664.3 1
105.0368 4188.4 1
105.0448 10732.2 2
106.945 15414.4 4
108.984 691073.4 186
109.9918 14195.4 3
112.0217 7369.5 1
112.9789 26189.4 7
113.0294 17938.1 4
114.0373 3694558.5 999
116.0495 7540.1 2
118.0288 12358 3
120.9607 40929 11
120.9839 6430.2 1
121.9917 4055.7 1
122.9996 49140.9 13
123.995 154201.6 41
126.0337 33791.1 9
126.9946 43327.4 11
127.0417 135358 36
128.0024 53396 14
128.0495 50048.4 13
129.0447 4956.2 1
132.9607 64835.6 17
134.9998 14574.9 3
135.9949 14642.2 3
136.0076 117499.8 31
139.006 4070.2 1
140.0493 4493.5 1
142.0323 38979.6 10
144.9607 265874.7 71
145.9682 5224.5 1
146.06 15885.2 4
147.9949 465076.9 125
149.0028 431499.2 116
150.0108 15990.6 4
151.0184 188013.8 50
154.0054 12819.3 3
154.0401 42486.1 11
155.0008 25435.4 6
155.0605 48509.7 13
156.9608 2399474.2 648
157.956 64465.3 17
158.9764 75604.1 20
159.9715 12943 3
160.0427 23572.8 6
161.0027 15424.9 4
162.0107 41583.1 11
162.9713 125206.4 33
163.0059 36712.7 9
163.0183 83783 22
164.0011 162675.9 43
164.0263 17146.3 4
166.0056 95617.6 25
167.0134 36761.4 9
169.0761 5009.3 1
170.9637 20638.5 5
170.9764 41442.6 11
171.9716 435847.1 117
172.967 1598139.8 432
178.0053 14376.7 3
180.0213 6140.3 1
183.9717 1505455.8 407
184.9794 7435 2
185.9873 193118.5 52
189.0215 34229.6 9
189.9821 7460.1 2
190.029 4384.5 1
192.021 6481.7 1
195.9717 499750.3 135
197.9873 434083.3 117
201.9822 11862.6 3
203.0371 7434.1 2
209.9873 82554.4 22
211.9667 254144.5 68
212.9985 4501.3 1
213.9824 69826.5 18
215.9977 15855 4
258.0433 3801.3 1
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