ACCESSION: MSBNK-BS-BS001047
RECORD_TITLE: Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:26 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$NAME: Sinapoyl malate-1'-methyl ester (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₈O₉
CH$EXACT_MASS: 354.0951
CH$SMILES: C1=C(OC)C(=C(OC)C=C1/C=C/C(OC(CC(=O)O)C(OC)=O)=O)O
CH$IUPAC: InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+
CH$LINK: INCHIKEY UBQMBIFYXNOHMG-SNAWJCMRSA-N
CH$LINK: PUBCHEM CID:134769574

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 26 eV
AC$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 498 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 353.077
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4m-0940000000-f207538af1c4d5332657
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  115.0065 22 22
  117.0370 8 8
  119.0176 91 91
  119.0566 8 8
  120.0084 8 8
  120.0182 7 7
  121.0328 98 98
  122.0323 5 5
  128.0365 4 4
  129.0211 28 28
  132.0269 13 13
  133.0313 6 6
  146.0487 5 5
  146.7300 6 6
  147.0131 49 49
  147.0347 198 198
  147.0498 31 31
  148.0368 9 9
  149.0288 360 360
  149.0328 20 20
  150.0318 37 37
  161.0315 5 5
  162.0406 7 7
  164.0530 487 487
  165.0219 8 8
  165.0557 36 36
  165.8829 5 5
  175.0084 318 318
  176.0112 49 49
  178.0228 4 4
  178.0329 4 4
  179.0455 4 4
  179.0764 68 68
  189.0206 12 12
  189.0610 5 5
  190.0327 948 948
  190.0692 4 4
  191.0367 93 93
  193.0594 8 8
  195.0944 4 4
  203.0421 5 5
  205.0574 999 999
  205.7722 5 5
  206.0597 99 99
  207.0620 11 11
  208.0412 7 7
  217.0479 6 6
  218.0620 7 7
  223.0686 169 169
  223.0866 8 8
  224.0730 18 18
  233.0699 6 6
  234.0733 12 12
  235.0813 23 23
  240.0805 4 4
  250.0604 4 4
  250.0683 7 7
  251.0792 91 91
  251.0871 5 5
  252.0773 8 8
  261.0640 11 11
  261.0751 3 3
  263.0769 10 10
  263.0865 6 6
  279.0377 5 5
  279.0782 53 53
  280.0776 9 9
  282.0992 5 5
  286.8671 3 3
  295.0667 20 20
  307.0792 5 5
  309.7861 4 4
  310.0908 6 6
  310.1024 12 12
  322.0857 4 4
  322.0975 12 12
  323.0638 68 68
  324.0700 9 9
  325.0689 5 5
  338.0836 6 6
  338.0946 6 6
  354.1270 5 5
  400.6309 8 8
  673.5674 5 5
  740.2032 4 4
  938.7583 4 4
  1914.6165 5 5
//