MassBank Record: MSBNK-Waters-WA002658
ACCESSION: MSBNK-Waters-WA002658
RECORD_TITLE: Reserpine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Reserpine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.27338
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: CAS
50-55-5
CH$LINK: INCHIKEY
QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX
DTXSID7021237
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.030 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0912102000-95df05fc1640400610fd
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
103 12 12
105 78 78
111 20 20
118 55 55
120 12 12
121 12 12
132 16 16
148 24 24
160 27 27
167 16 16
174 458 458
175 51 51
176 27 27
188 27 27
190 12 12
192 71 71
195 999 999
196 94 94
200 27 27
201 16 16
204 27 27
215 12 12
224 67 67
236 149 149
237 16 16
238 16 16
272 12 12
276 12 12
336 27 27
348 12 12
365 90 90
366 24 24
368 31 31
395 31 31
397 282 282
398 67 67
411 24 24
413 12 12
425 16 16
436 31 31
448 192 192
449 43 43
577 16 16
607 20 20
609 454 454
610 153 153
611 27 27
623 16 16
//