MassBank Record: MSBNK-BS-BS003167
ACCESSION: MSBNK-BS-BS003167
RECORD_TITLE: Pygenic acid B a; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Pygenic acid B a
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C30H48O5
CH$EXACT_MASS: 488.3502
CH$SMILES: [C@@H]1([C@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(=O)O)[H])C)C)[H])C)[H])(C)CO)O)O
CH$IUPAC: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1
CH$LINK: CAS
89786-83-4
CH$LINK: INCHIKEY
JXSVIVRDWWRQRT-UMCOSQRYSA-N
CH$LINK: PUBCHEM
CID:12308659
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.029
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8796-3005.49
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1134 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0000910001-5b9b43aae02f1e95380f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
487.342 999 999
488.346 280 280
489.348 47 47
555.329 119 119
556.333 37 37
623.316 34 34
624.321 12 12
691.302 19 19
975.690 106 106
976.694 66 66
977.697 19 19
997.671 26 26
998.676 15 15
//