MassBank Record: MSBNK-Washington_State_Univ-BML01625
ACCESSION: MSBNK-Washington_State_Univ-BML01625
RECORD_TITLE: haploside D; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.974
CH$NAME: haploside D
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H34O18
CH$EXACT_MASS: 682.174514
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)O)COC(=O)C)O)O)O)O)O
CH$IUPAC: InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3
CH$LINK: CAS
79852-10-1
CH$LINK: CHEMSPIDER
12944943
CH$LINK: PUBCHEM
CID:20106108
CH$LINK: INCHIKEY
LLPAOCBYQCXXKS-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.186
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 681
MS$FOCUSED_ION: PRECURSOR_M/Z 681.1672
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0002019000-50193f9c80b33c6a13f7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
131.7555 21 4
135.5945 20 4
137.9236 28 6
222.3841 48 10
260.6421 29 6
287.1998 26 5
289.0363 22 5
313.0693 37 8
316.0213 72 15
329.0283 42 9
329.0635 31 6
330.0366 173 36
330.9744 36 7
331.0445 1294 266
331.0893 27 6
331.1353 31 6
331.5943 32 7
422.9837 22 5
444.7369 39 8
457.0767 41 8
465.6366 21 4
517.0948 709 146
517.188 29 6
517.4545 24 5
535.1032 118 24
535.1499 27 6
584.8757 29 6
621.1451 343 70
621.2044 48 10
639.1606 190 39
653.1546 38 8
680.141 36 7
681.1646 4863 999
//
system version 2.2.6-SNAPSHOT