ACCESSION: MSBNK-BS-BS001040
RECORD_TITLE: Sinapoyl malate (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$NAME: Sinapoyl malate (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.0794
CH$SMILES: C(OC1=C(C(=C(C(=C1O[H])OC([H])([H])[H])[H])/C(=C(/C(=O)O[C@@]([H])(C(C(=O)O[H])([H])[H])C(=O)O[H])\[H])/[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1
CH$LINK: INCHIKEY DUDGAPSRYCQPBG-UFFNRZRYSA-N
CH$LINK: PUBCHEM CID:11953815

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 296.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 223.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0900000000-11a7aadc9e1c4ca8caba
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  103.0228 2 2
  104.0311 12 12
  105.0374 3 3
  108.0256 1 1
  109.0342 3 3
  117.0396 26 26
  118.0442 2 2
  118.0476 1 1
  119.0199 1 1
  119.0552 19 19
  121.0349 420 420
  122.0384 27 27
  123.0404 2 2
  132.0275 25 25
  133.0315 2 2
  134.0435 5 5
  135.0513 25 25
  136.0231 1 1
  136.0536 1 1
  137.0298 2 2
  145.0354 1 1
  146.0422 1 1
  147.0516 49 49
  148.0231 4 4
  148.0555 4 4
  149.0311 999 999
  150.0345 78 78
  151.0377 9 9
  152.0177 17 17
  153.0236 1 1
  162.0375 1 1
  163.0472 34 34
  164.0552 249 249
  165.0267 16 16
  165.0589 21 21
  166.0311 1 1
  166.0618 2 2
  167.0415 4 4
  169.0576 7 7
  170.0622 1 1
  177.0627 1 1
  178.0339 2 2
  179.0423 1 1
  179.0802 5 5
  180.0504 1 1
  193.0228 122 122
  194.0253 10 10
  195.0303 1 1
  207.0394 1 1
  208.0468 54 54
  209.0502 5 5
  210.0506 1 1
  223.0706 8 8
  224.0741 1 1
//