MassBank Record: MSBNK-Waters-WA001734
ACCESSION: MSBNK-Waters-WA001734
RECORD_TITLE: Cefotaxime; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cefotaxime
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17N5O7S2
CH$EXACT_MASS: 455.05694
CH$SMILES: CON=C(c(c3)nc(N)s3)C(=O)NC([H])(C(=O)1)C([H])(S2)N(C(C(O)=O)=C(COC(C)=O)C2)1
CH$IUPAC: InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1
CH$LINK: CAS
63527-52-6
CH$LINK: INCHIKEY
GPRBEKHLDVQUJE-VINNURBNSA-N
CH$LINK: COMPTOX
DTXSID6022761
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.780 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0900000000-53d43fd0f6443c1d226d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
100 59 59
101 24 24
102 20 20
104 16 16
105 8 8
106 16 16
107 55 55
108 8 8
109 8 8
110 8 8
111 8 8
112 149 149
113 20 20
114 47 47
116 16 16
119 8 8
120 16 16
122 20 20
123 12 12
124 63 63
125 999 999
126 462 462
127 133 133
128 35 35
129 16 16
130 8 8
131 8 8
134 8 8
137 12 12
138 20 20
139 55 55
140 78 78
141 172 172
142 20 20
144 59 59
145 24 24
150 12 12
151 20 20
152 24 24
153 39 39
154 8 8
155 8 8
156 71 71
157 16 16
158 8 8
162 8 8
166 86 86
167 114 114
168 24 24
169 8 8
170 12 12
178 8 8
179 12 12
180 12 12
181 20 20
182 39 39
183 47 47
184 16 16
193 16 16
194 12 12
195 8 8
197 43 43
199 8 8
200 24 24
201 8 8
207 8 8
208 8 8
209 12 12
211 31 31
212 8 8
220 12 12
225 8 8
226 12 12
227 27 27
243 8 8
245 8 8
246 12 12
247 8 8
251 8 8
260 8 8
390 16 16
392 8 8
428 8 8
434 12 12
472 43 43
474 16 16
494 39 39
495 8 8
532 31 31
534 8 8
//