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
//