MassBank Record: MSBNK-Waters-WA001648
ACCESSION: MSBNK-Waters-WA001648
RECORD_TITLE: Ergotamine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Ergotamine
CH$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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01q9-0041090000-95752d8b1387b87ab5f6
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
101 8 8
123 8 8
158 12 12
186 8 8
208 51 51
221 8 8
223 384 384
224 55 55
225 35 35
227 8 8
251 51 51
255 27 27
256 8 8
258 12 12
267 8 8
268 294 294
269 59 59
277 125 125
278 24 24
283 8 8
290 47 47
291 8 8
297 188 188
298 24 24
300 27 27
306 31 31
309 31 31
314 8 8
320 141 141
321 16 16
331 20 20
337 12 12
352 27 27
353 16 16
503 8 8
521 8 8
536 12 12
564 729 729
565 227 227
566 39 39
582 999 999
583 372 372
584 63 63
596 114 114
597 31 31
598 20 20
604 78 78
605 24 24
612 8 8
614 8 8
620 106 106
621 35 35
622 12 12
630 8 8
//