MassBank Record: MSBNK-BS-BS001043
ACCESSION: MSBNK-BS-BS001043
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.12.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Sinapoyl malate-4'-methyl ester (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C16H18O9
CH$EXACT_MASS: 354.0951
CH$SMILES: C1=C(OC)C(=C(OC)C=C1/C=C/C(OC(CC(OC)=O)C(O)=O)=O)O
CH$IUPAC: InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+
CH$LINK: INCHIKEY
YAPSBOBZXRDEJO-SNAWJCMRSA-N
CH$LINK: PUBCHEM
CID:134780544
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0079
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
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 478.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 427.0817
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00mp-0098100000-25328be2dccfed0f7160
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
215.0110 80 80
215.0197 80 80
227.0374 73 73
239.0403 184 184
243.0031 999 999
243.0362 103 103
245.0124 94 94
251.0440 230 230
252.0375 66 66
254.0638 158 158
267.0228 136 136
267.0396 520 520
269.0464 87 87
279.0446 97 97
281.0561 178 178
282.0680 207 207
310.0536 211 211
323.0357 178 178
325.0838 862 862
340.0995 99 99
341.0700 75 75
341.1146 108 108
353.0816 108 108
355.1280 178 178
356.1398 125 125
369.0722 244 244
396.0787 84 84
397.0699 724 724
398.0785 80 80
411.0774 85 85
412.0922 280 280
412.1065 82 82
413.0909 68 68
427.1204 129 129
473.9984 78 78
839.2493 80 80
1913.5465 71 71
1916.4020 87 87
//