ACCESSION: MSBNK-BS-BS001041
RECORD_TITLE: Sinapoyl malate (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0291002000-1309715bbd9ed0fc0e5b
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  115.0087 25 25
  116.0121 1 1
  121.0347 7 7
  122.0381 1 1
  133.0200 13 13
  134.0232 1 1
  134.0425 1 1
  135.0506 2 2
  147.0515 9 9
  148.0552 1 1
  149.0310 33 33
  150.0345 3 3
  151.0448 1 1
  152.0187 1 1
  163.0472 4 4
  164.0552 111 111
  165.0252 1 1
  165.0586 11 11
  166.0604 1 1
  178.0715 1 1
  179.0794 21 21
  180.0821 2 2
  193.0229 5 5
  193.0598 1 1
  194.0260 1 1
  206.1031 1 1
  207.0389 4 4
  208.0468 30 30
  209.0498 3 3
  222.0631 7 7
  223.0446 1 1
  223.0715 999 999
  224.0745 110 110
  225.0501 3 3
  225.0764 14 14
  226.0789 1 1
  239.0663 1 1
  323.0538 1 1
  338.0787 3 3
  339.0871 96 96
  340.0904 15 15
  341.0932 2 2
  342.1230 1 1
  357.1497 3 3
  358.1533 1 1
  401.1416 8 8
  402.1444 1 1
  427.1225 20 20
  428.1257 4 4
  429.1285 1 1
  439.0165 6 6
  440.0199 2 2
  445.1346 3 3
  446.1382 1 1
  517.1585 11 11
  518.1620 2 2
  519.1616 1 1
  561.1505 8 8
  562.1537 2 2
  579.1619 1 1
  663.1476 1 1
  677.1671 202 202
  678.1708 67 67
  679.1806 76 76
  680.1843 20 20
  681.1888 4 4
  682.1823 1 1
  695.1783 7 7
  696.1821 2 2
  697.1766 1 1
  697.2270 1 1
  699.1491 1 1
  701.1652 4 4
  702.1713 1 1
  732.0968 1 1
  733.1013 1 1
  803.2027 1 1
  1017.2619 10 10
  1018.2654 4 4
  1019.2771 8 8
  1020.2816 3 3
  1021.2791 1 1
  1039.2383 1 1
  1041.2653 1 1
  1051.3783 1 1
  1052.3817 1 1
  1165.3800 6 6
  1166.3842 3 3
  1167.3865 1 1
  1219.4646 4 4
  1220.4713 2 2
  1221.4669 1 1
  1355.3457 2 2
  1356.3438 1 1
  1357.3564 3 3
  1358.3583 2 2
  1359.3643 2 2
  1360.3705 1 1
  1361.3733 1 1
  1529.4147 1 1
  1697.4503 2 2
  1697.9480 1 1
  1698.4590 2 2
  1698.9628 1 1
  1699.4666 3 3
  1699.9714 1 1
  1700.4543 1 1
  1701.4719 1 1
  1867.4957 1 1
  1868.5010 1 1
  1869.0065 2 2
  1869.5114 1 1
  1870.0118 1 1
  1870.5099 1 1
//