ACCESSION: MSBNK-Eawag-EQ366507
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0a4i-6900000000-b93d610bd5ed31ff4476
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.07
52.0183 C3H2N+ 1 52.0182 1.43
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 0.82
55.0543 C4H7+ 1 55.0542 0.79
56.0496 C3H6N+ 1 56.0495 1.68
57.9872 C2H2S+ 1 57.9872 -0.22
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 0.88
61.0072 C5H+ 1 61.0073 -0.76
62.0059 CH4NS+ 1 62.0059 0.38
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.07
65.0387 C5H5+ 1 65.0386 1.13
67.0417 C4H5N+ 1 67.0417 0.89
68.0131 C3H2NO+ 1 68.0131 0.44
68.0495 C4H6N+ 1 68.0495 0.8
69.0448 C3H5N2+ 1 69.0447 0.66
70.0652 C4H8N+ 1 70.0651 0.49
70.995 C3H3S+ 1 70.995 -0.25
71.0492 C4H7O+ 1 71.0491 0.4
72.0028 C3H4S+ 1 72.0028 -0.17
72.0808 C4H10N+ 1 72.0808 -0.08
72.984 C3H2Cl+ 1 72.984 0.22
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 -0.09
75.0263 C3H7S+ 1 75.0263 0.3
76.0181 C5H2N+ 1 76.0182 -0.6
77.0022 C5HO+ 1 77.0022 -0.4
78.0338 C5H4N+ 1 78.0338 -0.33
79.0291 C4H3N2+ 1 79.0291 0.83
80.0495 C5H6N+ 1 80.0495 0.3
81.0336 C5H5O+ 1 81.0335 0.97
81.0447 C4H5N2+ 1 81.0447 0.19
81.0573 C5H7N+ 1 81.0573 0.36
82.0652 C5H8N+ 1 82.0651 0.91
82.945 CHCl2+ 1 82.945 0.34
83.9761 C4HCl+ 1 83.9761 0.13
84.984 C4H2Cl+ 1 84.984 0.54
85.0107 C4H5S+ 1 85.0106 0.5
86.0059 C3H4NS+ 1 86.0059 0.04
86.0151 C7H2+ 1 86.0151 0.33
86.9633 C3ClO+ 2 86.9632 0.82
87.0264 C4H7S+ 1 87.0263 0.72
88.0182 C6H2N+ 1 88.0182 0.73
89.0386 C7H5+ 1 89.0386 -0.07
90.0465 C7H6+ 1 90.0464 0.65
92.0257 C6H4O+ 2 92.0257 0.48
92.0495 C6H6N+ 1 92.0495 -0.06
93.0448 C5H5N2+ 1 93.0447 1.03
94.0652 C6H8N+ 1 94.0651 1.22
95.0493 C6H7O+ 2 95.0491 1.14
96.9841 C5H2Cl+ 1 96.984 1.09
97.9793 C4HClN+ 1 97.9792 1.4
97.9918 C5H3Cl+ 1 97.9918 0.11
98.0151 C8H2+ 1 98.0151 0.29
98.0601 C5H8NO+ 2 98.06 0.2
98.9997 C5H4Cl+ 1 98.9996 0.56
99.0106 C7HN+ 2 99.0104 2.62
99.023 C8H3+ 1 99.0229 0.54
100.0183 C7H2N+ 1 100.0182 0.85
100.0215 C4H6NS+ 1 100.0215 -0.17
100.0307 C8H4+ 1 100.0308 -0.22
101.0259 C7H3N+ 1 101.026 -0.5
101.0386 C8H5+ 1 101.0386 0.03
102.0341 C7H4N+ 1 102.0338 2.3
104.0496 C7H6N+ 1 104.0495 1
105.045 C6H5N2+ 1 105.0447 2.15
106.945 C3HCl2+ 1 106.945 0.26
108.984 C6H2Cl+ 1 108.984 0.88
109.9918 C6H3Cl+ 1 109.9918 0.64
112.0181 C8H2N+ 2 112.0182 -0.85
112.0217 C5H6NS+ 1 112.0215 1.1
112.9789 C5H2ClO+ 2 112.9789 0.45
113.0259 C8H3N+ 2 113.026 -0.98
113.0295 C5H7NS+ 1 113.0294 0.96
114.0339 C8H4N+ 1 114.0338 0.48
114.0374 C5H8NS+ 1 114.0372 1.7
115.0418 C8H5N+ 2 115.0417 1.47
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.31
118.0288 C7H4NO+ 2 118.0287 0.85
118.9452 C4HCl2+ 1 118.945 1.83
120.9608 C4H3Cl2+ 1 120.9606 1.31
120.984 C7H2Cl+ 1 120.984 0.3
121.9793 C6HClN+ 1 121.9792 0.47
121.9919 C7H3Cl+ 1 121.9918 0.74
122.9997 C7H4Cl+ 1 122.9996 0.53
123.995 C6H3ClN+ 1 123.9949 1.18
126.0339 C9H4N+ 2 126.0338 0.59
126.9946 C6H4ClO+ 2 126.9945 0.4
127.0417 C9H5N+ 2 127.0417 0.55
128.0023 C6H5ClO+ 2 128.0023 -0.26
128.0495 C9H6N+ 1 128.0495 0.11
129.0447 C8H5N2+ 1 129.0447 -0.5
130.9451 C5HCl2+ 1 130.945 1.13
132.0444 C8H6NO+ 3 132.0444 -0.15
132.9607 C5H3Cl2+ 1 132.9606 0.81
134.9995 C8H4Cl+ 2 134.9996 -0.7
135.9952 C7H3ClN+ 1 135.9949 2.26
136.0076 C8H5Cl+ 1 136.0074 1.11
137.0027 C7H4ClN+ 2 137.0027 0.01
139.006 C3H7O4S+ 3 139.006 -0.04
140.0495 C10H6N+ 3 140.0495 0.25
142.0055 C6H5ClNO+ 3 142.0054 0.79
144.9607 C6H3Cl2+ 1 144.9606 0.75
145.9685 C6H4Cl2+ 1 145.9685 0.36
147.9949 C8H3ClN+ 3 147.9949 0.65
149.0028 C8H4ClN+ 3 149.0027 1.09
150.0108 C8H5ClN+ 1 150.0105 2.24
151.0186 C8H6ClN+ 2 151.0183 1.67
154.0054 C7H5ClNO+ 3 154.0054 0.01
154.0401 C9H4N3+ 2 154.04 0.89
155.0009 C3H7O5S+ 4 155.0009 0.32
155.0604 C10H7N2+ 2 155.0604 0.03
156.9608 C7H3Cl2+ 1 156.9606 1.01
157.956 C6H2Cl2N+ 1 157.9559 0.82
158.9763 C7H5Cl2+ 1 158.9763 0.3
161.0028 C9H4ClN+ 4 161.0027 0.57
162.0108 C9H5ClN+ 3 162.0105 1.65
162.9712 C6H5Cl2O+ 1 162.9712 0.27
163.0184 C9H6ClN+ 4 163.0183 0.62
164.0011 C4H6NO4S+ 4 164.0012 -0.46
164.0262 C9H7ClN+ 3 164.0262 0.04
166.0054 C8H5ClNO+ 4 166.0054 -0.05
167.0134 C8H6ClNO+ 3 167.0132 1.12
168.0681 C11H8N2+ 2 168.0682 -0.83
170.9639 C7H3Cl2N+ 2 170.9637 1.14
171.9715 C7H4Cl2N+ 2 171.9715 -0.06
172.967 C3H6ClO4S+ 3 172.967 -0.08
183.9718 C8H4Cl2N+ 4 183.9715 1.41
185.9874 C8H6Cl2N+ 4 185.9872 1.34
189.0216 C7H9O4S+ 4 189.0216 -0.24
195.9718 C9H4Cl2N+ 5 195.9715 1.48
197.9874 C12H3ClO+ 4 197.9867 3.52
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
50.0151 12201.7 5
51.0229 20623.5 9
52.0183 23509.9 11
53.0022 43401.7 20
53.0386 636739.9 304
53.9975 5082.2 2
54.0339 52664.9 25
55.0543 67198.8 32
56.0496 13058.1 6
57.9872 21341.2 10
58.995 551230.9 263
59.9665 47636.4 22
61.0072 3983 1
62.0059 53715.1 25
62.0151 19066.7 9
63.023 119890.1 57
64.0182 18879.5 9
65.0387 21401 10
67.0417 15476.4 7
68.0131 7045.4 3
68.0495 7019 3
69.0448 46242.9 22
70.0652 686771 328
70.995 14830.3 7
71.0492 18003.4 8
72.0028 3801.5 1
72.0808 5221.6 2
72.984 443414.5 212
74.0151 788055.6 376
75.0229 146276 69
75.0263 17924.3 8
76.0181 15198.9 7
77.0022 19606.8 9
78.0338 3148.2 1
79.0291 3944.5 1
80.0495 57236.8 27
81.0336 5129.8 2
81.0447 52333.5 25
81.0573 17720.4 8
82.0652 6469.3 3
82.945 61190.4 29
83.9761 6665.9 3
84.984 68305.2 32
85.0107 124497.3 59
86.0059 6071.6 2
86.0151 11373 5
86.9633 493792.1 236
87.0264 935038.7 447
88.0182 87950.8 42
89.0386 55122.6 26
90.0465 5375.8 2
92.0257 20544.5 9
92.0495 4910.7 2
93.0448 14011.2 6
94.0652 16405 7
95.0493 4722.1 2
96.9841 259947.4 124
97.9793 53836.6 25
97.9918 11472.1 5
98.0151 5697.3 2
98.0601 7131.2 3
98.9997 47915.2 22
99.0106 3509.8 1
99.023 67073.8 32
100.0183 132940.6 63
100.0215 14782.6 7
100.0307 15345.8 7
101.0259 4479.6 2
101.0386 2958.8 1
102.0341 3824.7 1
104.0496 6618.6 3
105.045 4310.4 2
106.945 135685.5 64
108.984 2088526.8 999
109.9918 84890.9 40
112.0181 13792.8 6
112.0217 15691.8 7
112.9789 11707.6 5
113.0259 12327.4 5
113.0295 6910.8 3
114.0339 852317.8 407
114.0374 368505.5 176
115.0418 12517.5 5
115.0542 6565 3
116.0494 20399.3 9
118.0288 31704.8 15
118.9452 4941.1 2
120.9608 18421.6 8
120.984 57702.3 27
121.9793 32872.7 15
121.9919 46050.5 22
122.9997 74512.9 35
123.995 220300.9 105
126.0339 18502.9 8
126.9946 19233.9 9
127.0417 90255.3 43
128.0023 24097.4 11
128.0495 40531.5 19
129.0447 23236.3 11
130.9451 37554.4 17
132.0444 13784.3 6
132.9607 125199.6 59
134.9995 3302.5 1
135.9952 24156.1 11
136.0076 65461.9 31
137.0027 5643.4 2
139.006 14495.4 6
140.0495 12978.6 6
142.0055 19170.4 9
144.9607 178830.4 85
145.9685 6885.5 3
147.9949 346902 165
149.0028 420691.9 201
150.0108 5693.8 2
151.0186 39463 18
154.0054 4950.1 2
154.0401 17649.3 8
155.0009 5057.3 2
155.0604 7240.1 3
156.9608 1885308.8 901
157.956 62437.9 29
158.9763 23985.3 11
161.0028 6040.8 2
162.0108 13667.2 6
162.9712 52658.4 25
163.0184 6648 3
164.0011 91372 43
164.0262 6094 2
166.0054 32139.7 15
167.0134 14603.7 6
168.0681 4056.5 1
170.9639 14961.3 7
171.9715 32766.3 15
172.967 527569.9 252
183.9718 115840.5 55
185.9874 12698.8 6
189.0216 4237.1 2
195.9718 27304 13
197.9874 4545.9 2
//
