ACCESSION: MSBNK-BS-BS001045
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:43 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$MASS_SPECTROMETRY: COLLISION_ENERGY 43 eV
AC$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 478.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 705.1319
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0259700000-b2bb3206d1b8f53677cd
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  121.0317 7 7
  124.0242 2 2
  125.0276 3 3
  128.1124 3 3
  129.0233 219 219
  130.0257 14 14
  139.0406 2 2
  147.0350 118 118
  148.0390 4 4
  149.0273 15 15
  151.0107 6 6
  153.0613 10 10
  161.0280 3 3
  163.0459 2 2
  164.0521 17 17
  166.0331 7 7
  170.1034 2 2
  174.0338 3 3
  175.0089 5 5
  175.0465 2 2
  176.0511 7 7
  177.0307 3 3
  179.0804 6 6
  181.0571 10 10
  187.0102 4 4
  188.0162 3 3
  188.0509 5 5
  188.0570 7 7
  189.0578 3 3
  189.0636 20 20
  190.0323 26 26
  190.0418 5 5
  191.0753 3 3
  203.0815 5 5
  205.0582 52 52
  208.0463 7 7
  215.0106 3 3
  216.0090 3 3
  219.0556 2 2
  223.0682 102 102
  224.0677 9 9
  225.0587 3 3
  226.0748 3 3
  227.0407 3 3
  228.0027 4 4
  228.0174 8 8
  229.0183 7 7
  229.0339 3 3
  229.0633 4 4
  232.0438 2 2
  234.0645 6 6
  235.0451 4 4
  235.0797 3 3
  237.0887 3 3
  239.0399 12 12
  240.0480 4 4
  241.0219 5 5
  243.0015 291 291
  243.0372 39 39
  243.0694 4 4
  244.0046 56 56
  244.0376 4 4
  244.1483 3 3
  245.0161 3 3
  245.0530 4 4
  245.6861 2 2
  251.0394 10 10
  252.0456 4 4
  254.0632 9 9
  255.0333 3 3
  256.0079 2 2
  256.0494 3 3
  257.0183 5 5
  257.0556 4 4
  258.0249 174 174
  259.0250 6 6
  259.0319 39 39
  263.1022 5 5
  264.0440 2 2
  265.0588 6 6
  267.0386 53 53
  268.0392 5 5
  270.0665 2 2
  271.0803 2 2
  272.0789 14 14
  273.0491 18 18
  273.0853 3 3
  275.0539 3 3
  276.1064 2 2
  278.0681 2 2
  279.0402 5 5
  280.0512 2 2
  281.0288 3 3
  281.0552 11 11
  282.0623 34 34
  283.0346 4 4
  283.0688 3 3
  284.0262 2 2
  284.0534 3 3
  284.8791 2 2
  286.0606 4 4
  287.0578 2 2
  287.1049 33 33
  288.0768 5 5
  288.0990 6 6
  289.0657 3 3
  290.1983 2 2
  293.0577 8 8
  294.0634 5 5
  295.0332 17 17
  295.0418 5 5
  296.0364 5 5
  296.0760 3 3
  297.0457 3 3
  297.0871 33 33
  298.0526 4 4
  298.0853 3 3
  299.1010 4 4
  300.0623 2 2
  301.0457 6 6
  301.0804 2 2
  303.0887 14 14
  305.0497 5 5
  307.0352 3 3
  308.1972 4 4
  310.0597 36 36
  311.0685 11 11
  311.1034 3 3
  312.0757 11 11
  312.0856 3 3
  313.0802 5 5
  314.0500 4 4
  315.0942 2 2
  316.0721 4 4
  319.0634 3 3
  321.0531 7 7
  321.0936 2 2
  322.0173 3 3
  322.0631 4 4
  323.0301 16 16
  323.0722 6 6
  324.0694 4 4
  324.1121 2 2
  324.9835 4 4
  325.0396 3 3
  325.0820 456 456
  325.1086 2 2
  326.0490 3 3
  326.0852 101 101
  327.0967 35 35
  327.8228 2 2
  328.0954 5 5
  329.0791 12 12
  331.1002 3 3
  331.8609 3 3
  334.0178 2 2
  337.0477 7 7
  337.0845 7 7
  338.0528 28 28
  338.0947 4 4
  339.0263 5 5
  339.0916 3 3
  340.0664 2 2
  340.1069 143 143
  341.0800 47 47
  341.1121 45 45
  342.0742 12 12
  342.1203 20 20
  343.0703 4 4
  343.0883 16 16
  343.1000 3 3
  347.0805 4 4
  347.1055 3 3
  350.0226 6 6
  351.0782 3 3
  352.0744 6 6
  352.1083 5 5
  352.1877 11 11
  353.0498 3 3
  353.0747 17 17
  353.0853 16 16
  353.0950 24 24
  354.0504 8 8
  354.0847 3 3
  355.1299 73 73
  356.1327 7 7
  357.0642 5 5
  357.1457 18 18
  358.1498 3 3
  359.0838 4 4
  365.0408 12 12
  366.0547 5 5
  366.0896 5 5
  367.0166 2 2
  367.0304 5 5
  367.0430 5 5
  367.0584 3 3
  367.0931 3 3
  368.1063 15 15
  369.0726 93 93
  370.0651 3 3
  370.0775 25 25
  375.0811 6 6
  379.0519 7 7
  379.1061 2 2
  380.0641 9 9
  381.0367 18 18
  381.0714 3 3
  381.1144 5 5
  382.0405 11 11
  383.0687 2 2
  383.0960 3 3
  383.1207 3 3
  395.0922 8 8
  396.0627 35 35
  396.0956 10 10
  397.0693 263 263
  398.0732 64 64
  398.1222 2 2
  399.0802 7 7
  411.0875 54 54
  411.1306 2 2
  412.0938 239 239
  412.4715 2 2
  413.0946 59 59
  413.5479 2 2
  414.0942 3 3
  421.1154 2 2
  422.1107 7 7
  423.1106 2 2
  426.1074 12 12
  427.1188 999 999
  428.0451 3 3
  428.1216 224 224
  429.0774 3 3
  429.1223 38 38
  430.1151 3 3
  430.5982 2 2
  439.1156 12 12
  440.1140 5 5
  454.1404 10 10
  454.1569 3 3
  469.1645 13 13
  482.4667 2 2
  483.1154 3 3
  513.1411 2 2
  513.1566 4 4
  630.2689 3 3
  1682.8257 3 3
  1744.6516 2 2
//