MassBank Record: MSBNK-Waters-WA001645
ACCESSION: MSBNK-Waters-WA001645
RECORD_TITLE: Ergotamine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Ergotamine
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0ab9-0390000000-c5b847d0c393f1d41364
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
116 8 8
120 63 63
130 16 16
151 12 12
153 12 12
154 12 12
156 12 12
167 35 35
168 24 24
180 180 180
181 43 43
182 35 35
184 55 55
185 8 8
189 8 8
190 20 20
191 71 71
192 165 165
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194 55 55
195 8 8
196 12 12
197 31 31
206 31 31
207 121 121
208 999 999
209 153 153
210 12 12
212 63 63
213 8 8
220 16 16
221 153 153
222 39 39
223 631 631
224 102 102
225 125 125
226 27 27
227 20 20
237 16 16
245 24 24
249 31 31
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255 8 8
268 35 35
277 20 20
278 8 8
290 16 16
292 8 8
297 35 35
298 8 8
564 8 8
582 20 20
604 35 35
605 8 8
620 82 82
621 24 24
622 12 12
//