MassBank Record: MSBNK-Waters-WA001647
ACCESSION: MSBNK-Waters-WA001647
RECORD_TITLE: Ergotamine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Ergotamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H35N5O5
CH$EXACT_MASS: 581.26382
CH$SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
CH$IUPAC: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
CH$LINK: CAS
113-15-5
CH$LINK: INCHIKEY
XCGSFFUVFURLIX-VFGNJEKYSA-N
CH$LINK: COMPTOX
DTXSID9043774
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.930 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0090010000-97f48abbfdc1018c94d4
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
100 8 8
133 8 8
180 8 8
197 8 8
208 372 372
209 55 55
212 20 20
221 35 35
223 999 999
224 161 161
225 161 161
226 27 27
227 31 31
233 16 16
237 12 12
240 12 12
245 8 8
249 27 27
251 74 74
252 8 8
255 47 47
256 8 8
265 8 8
266 8 8
267 20 20
268 466 466
269 86 86
270 12 12
277 266 266
278 51 51
286 8 8
290 51 51
291 12 12
292 39 39
293 8 8
297 259 259
298 51 51
300 12 12
306 20 20
309 39 39
314 20 20
320 129 129
321 20 20
322 8 8
331 12 12
337 12 12
352 12 12
536 16 16
537 8 8
564 141 141
565 51 51
582 184 184
583 74 74
584 12 12
596 12 12
604 39 39
605 8 8
620 55 55
621 20 20
622 8 8
//
system version 2.2.6-SNAPSHOT