ACCESSION: MSBNK-BS-BS001042
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$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$FOCUSED_ION: PRECURSOR_M/Z 223.0493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01vn-0900000000-1f9f04bf00074ede1082
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  101.0318 8 8
  109.0294 15 15
  113.0288 11 11
  119.0156 15 15
  121.0331 702 702
  122.0351 55 55
  123.0149 8 8
  134.0426 16 16
  135.0499 140 140
  136.0211 12 12
  136.0495 11 11
  137.0283 55 55
  147.0518 20 20
  148.0196 17 17
  149.0289 999 999
  150.0075 9 9
  150.0333 107 107
  150.0378 25 25
  151.0456 12 12
  152.0159 118 118
  152.0198 15 15
  163.0452 153 153
  163.0511 10 10
  164.0524 424 424
  165.0262 100 100
  165.0567 14 14
  165.0631 12 12
  166.0631 8 8
  167.0398 17 17
  169.0546 64 64
  179.0792 12 12
  192.4839 10 10
  193.0204 754 754
  194.0255 97 97
  208.0440 291 291
  209.0465 9 9
  223.0690 32 32
  225.0707 8 8
  789.4370 9 9
  1070.5721 9 9
  1618.2705 9 9
  1928.9740 14 14
//