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
  193 31 31
  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
  251 12 12
  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
//