MassBank Record: MSBNK-Waters-WA002028
ACCESSION: MSBNK-Waters-WA002028
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Rifampin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C43H58N4O12
CH$EXACT_MASS: 822.40512
CH$SMILES: Oc(c21)c(C=NN(C5)CCN(C)C5)c(N4)c(O)c1c(O)c(C)c(O3)c2C(=O)C(C)3OC=CC(C(C(C(C)C(C(C(O)C(C=CC=C(C)C4=O)C)C)O)OC(C)=O)C)OC
CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
CH$LINK: CAS
13292-46-1
CH$LINK: INCHIKEY
JQXXHWHPUNPDRT-WLSIYKJHSA-N
CH$LINK: COMPTOX
DTXSID6021244
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0000000190-3f8250a054b17b64b7cf
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
240 27 27
789 82 82
790 12 12
791 266 266
792 86 86
793 20 20
805 43 43
806 12 12
821 627 627
822 235 235
823 999 999
824 435 435
825 82 82
826 12 12
837 176 176
838 82 82
839 31 31
845 12 12
853 12 12
855 39 39
856 16 16
//