MassBank Record: MSBNK-Waters-WA001228
ACCESSION: MSBNK-Waters-WA001228
RECORD_TITLE: Phenobarbital; LC-ESI-Q; MS; NEG; 15 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Phenobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12N2O3
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: CAS
50-06-6
CH$LINK: INCHIKEY
DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021122
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V, 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0593310000-fdc77c1b1775cd62d669
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
100 78 78
107 129 129
108 31 31
115 35 35
116 39 39
117 31 31
121 43 43
126 35 35
127 47 47
134 24 24
136 27 27
137 43 43
141 35 35
142 43 43
144 51 51
152 16 16
155 20 20
156 35 35
158 24 24
162 24 24
166 20 20
169 24 24
175 16 16
179 20 20
181 27 27
183 24 24
186 24 24
187 86 86
188 31 31
189 55 55
193 20 20
199 20 20
202 20 20
203 31 31
206 43 43
209 20 20
218 27 27
220 16 16
222 12 12
224 27 27
227 27 27
229 16 16
231 999 999
232 110 110
233 24 24
235 16 16
244 31 31
253 16 16
255 12 12
258 27 27
261 20 20
272 16 16
273 8 8
277 12 12
281 12 12
285 47 47
286 20 20
289 39 39
291 16 16
294 39 39
296 94 94
301 12 12
302 12 12
305 12 12
311 8 8
313 8 8
315 16 16
316 172 172
317 27 27
319 20 20
324 8 8
326 12 12
328 12 12
329 16 16
332 39 39
335 8 8
337 20 20
339 16 16
340 12 12
343 12 12
348 12 12
349 8 8
354 8 8
356 8 8
358 43 43
359 12 12
367 16 16
368 12 12
370 16 16
371 39 39
372 20 20
374 12 12
377 16 16
379 8 8
383 16 16
385 12 12
387 8 8
392 8 8
397 8 8
399 8 8
400 12 12
402 20 20
406 16 16
409 12 12
411 12 12
413 8 8
417 24 24
418 12 12
424 16 16
427 31 31
430 35 35
438 8 8
440 8 8
447 12 12
449 31 31
450 8 8
453 8 8
455 31 31
457 12 12
459 8 8
460 8 8
462 8 8
464 67 67
467 27 27
472 8 8
474 12 12
477 8 8
479 12 12
483 16 16
485 90 90
486 39 39
487 24 24
488 8 8
490 8 8
493 8 8
501 24 24
502 20 20
505 16 16
506 8 8
510 12 12
511 12 12
519 8 8
521 16 16
523 8 8
526 20 20
538 8 8
539 8 8
541 16 16
543 20 20
544 16 16
548 12 12
550 8 8
555 8 8
558 8 8
561 8 8
565 12 12
567 12 12
572 8 8
578 8 8
582 12 12
590 8 8
591 20 20
594 8 8
596 20 20
597 16 16
598 8 8
600 8 8
611 8 8
614 12 12
617 8 8
618 12 12
620 8 8
622 8 8
623 12 12
624 20 20
626 8 8
640 8 8
641 8 8
644 16 16
//