MassBank Record: MSBNK-Waters-WA002988
ACCESSION: MSBNK-Waters-WA002988
RECORD_TITLE: Cefuroxime; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cefuroxime
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H16N4O8S
CH$EXACT_MASS: 424.06888
CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
CH$LINK: CAS
55268-75-2
CH$LINK: INCHIKEY
JFPVXVDWJQMJEE-IZRZKJBUSA-N
CH$LINK: PUBCHEM
CID:5479529
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.420 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03du-0329200000-fb38f16bd35e72d65d40
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
107 8 8
112 24 24
124 27 27
139 20 20
140 8 8
141 16 16
142 12 12
149 20 20
150 35 35
151 16 16
152 12 12
153 8 8
156 35 35
158 55 55
161 20 20
165 24 24
167 59 59
168 16 16
170 12 12
177 8 8
179 345 345
180 165 165
181 51 51
193 31 31
200 55 55
201 12 12
202 8 8
209 12 12
211 161 161
212 8 8
213 12 12
214 12 12
218 8 8
231 16 16
232 16 16
233 12 12
241 8 8
243 24 24
244 12 12
258 12 12
259 8 8
260 20 20
261 51 51
275 16 16
285 12 12
287 24 24
288 8 8
290 20 20
292 141 141
293 20 20
294 8 8
305 31 31
306 8 8
318 137 137
319 24 24
320 12 12
336 772 772
337 149 149
338 59 59
339 8 8
342 20 20
364 999 999
365 176 176
366 55 55
367 8 8
382 16 16
384 12 12
386 31 31
442 513 513
443 102 102
444 39 39
445 8 8
447 86 86
448 16 16
449 8 8
463 12 12
//
system version 2.2.6-SNAPSHOT