ACCESSION: MSBNK-BS-BS001049
RECORD_TITLE: Sinapoyl malate-1'-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$NAME: Sinapoyl malate-1'-methyl ester (NMR)
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 43 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 705.1342
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-056r-0495400000-bdc5500b7c69d8348774
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  103.0273 1 1
  106.0105 2 2
  115.0074 24 24
  119.0198 2 2
  121.0333 37 37
  124.0202 2 2
  125.0967 1 1
  129.0234 15 15
  132.0212 2 2
  132.0253 2 2
  138.0344 3 3
  138.0387 3 3
  139.0098 1 1
  139.0423 3 3
  139.0474 3 3
  145.0229 2 2
  145.0397 2 2
  147.0346 238 238
  148.0385 17 17
  149.0294 87 87
  150.0309 5 5
  152.0180 2 2
  153.0612 23 23
  161.0282 4 4
  163.0454 2 2
  164.0531 153 153
  165.0242 6 6
  165.0479 2 2
  165.0571 10 10
  166.0278 1 1
  166.0568 2 2
  173.0299 14 14
  174.0366 14 14
  175.0089 35 35
  175.0465 7 7
  176.0525 3 3
  176.2895 2 2
  177.0618 1 1
  179.0351 1 1
  179.0743 12 12
  179.0790 16 16
  180.0824 4 4
  181.0498 2 2
  187.0086 3 3
  187.0139 1 1
  187.0453 2 2
  188.0542 25 25
  189.0611 36 36
  190.0331 264 264
  190.0658 8 8
  191.0368 21 21
  192.0407 3 3
  193.0607 2 2
  203.0314 2 2
  203.0776 10 10
  205.0573 999 999
  205.0960 2 2
  206.0605 104 104
  207.0610 15 15
  208.0438 4 4
  211.3099 1 1
  214.9994 2 2
  215.0119 2 2
  217.0578 2 2
  218.0659 4 4
  223.0682 377 377
  224.0719 34 34
  225.3908 2 2
  226.0695 2 2
  228.0135 4 4
  228.0203 2 2
  229.0253 8 8
  232.0468 2 2
  233.0881 4 4
  234.0607 4 4
  235.0470 2 2
  239.0439 11 11
  240.0451 2 2
  241.0248 2 2
  242.9543 2 2
  243.0004 215 215
  243.0385 30 30
  244.0065 38 38
  244.0352 2 2
  245.0094 7 7
  248.0298 1 1
  248.8186 2 2
  249.0828 9 9
  250.0903 3 3
  251.0412 7 7
  252.0328 2 2
  252.0547 2 2
  253.0157 1 1
  254.0647 8 8
  255.0708 1 1
  256.0496 1 1
  257.0193 10 10
  258.0245 113 113
  259.0294 35 35
  260.0286 3 3
  261.0489 2 2
  262.0479 2 2
  262.0574 2 2
  263.0995 2 2
  264.0595 2 2
  265.0638 3 3
  266.0239 2 2
  266.0663 3 3
  267.0374 38 38
  268.0426 7 7
  269.0178 2 2
  269.0884 3 3
  271.1039 2 2
  273.0534 4 4
  275.0659 3 3
  276.0767 2 2
  277.0750 6 6
  279.0379 4 4
  281.0568 6 6
  282.0614 22 22
  283.0377 2 2
  283.0624 7 7
  284.1065 2 2
  287.1005 2 2
  291.0207 2 2
  292.0483 3 3
  293.0206 2 2
  293.0520 3 3
  294.0604 6 6
  295.0353 21 21
  295.0749 2 2
  296.0382 5 5
  296.0464 4 4
  297.0454 4 4
  297.0844 18 18
  298.0863 2 2
  306.0313 2 2
  307.0297 2 2
  307.0379 2 2
  309.0793 2 2
  309.0874 4 4
  310.0494 2 2
  310.0572 30 30
  310.0974 2 2
  311.0637 11 11
  311.1013 2 2
  312.0732 9 9
  313.0409 2 2
  321.0185 2 2
  321.0692 29 29
  322.0525 3 3
  322.0715 8 8
  323.0084 2 2
  323.0333 11 11
  323.0716 2 2
  324.0803 5 5
  325.0816 340 340
  325.1194 2 2
  326.0862 82 82
  327.0937 36 36
  328.0636 1 1
  328.0833 2 2
  328.1006 7 7
  329.0805 6 6
  333.0119 2 2
  333.0540 2 2
  335.0861 2 2
  336.0709 2 2
  338.0570 6 6
  339.0232 3 3
  339.0977 3 3
  340.1042 93 93
  341.0475 1 1
  341.0760 46 46
  341.1137 51 51
  342.0862 4 4
  342.1237 14 14
  343.0880 12 12
  343.1314 2 2
  344.0967 2 2
  345.0971 2 2
  347.0321 2 2
  348.0433 3 3
  349.0102 3 3
  351.0271 4 4
  351.0674 2 2
  352.0706 5 5
  352.1160 2 2
  353.0265 2 2
  353.0378 3 3
  353.0484 2 2
  353.0860 1 1
  353.0974 52 52
  354.0503 10 10
  354.1055 5 5
  355.0468 3 3
  355.0995 2 2
  355.1290 50 50
  356.1334 13 13
  357.0719 11 11
  357.1452 8 8
  364.0347 5 5
  365.0450 15 15
  366.0537 2 2
  367.0231 8 8
  367.0618 2 2
  367.0974 3 3
  368.0193 2 2
  368.1012 8 8
  369.0719 86 86
  370.0763 11 11
  379.0565 8 8
  380.0558 2 2
  381.0345 11 11
  381.0763 2 2
  382.0429 6 6
  382.0564 2 2
  383.0571 1 1
  383.0827 1 1
  383.1342 3 3
  384.0781 2 2
  395.0908 7 7
  395.1033 2 2
  396.0609 21 21
  396.0992 16 16
  397.0698 201 201
  398.0753 31 31
  399.0754 11 11
  400.0710 1 1
  409.1382 2 2
  411.0851 44 44
  412.0926 245 245
  412.1428 2 2
  413.0981 46 46
  414.0852 2 2
  414.1070 7 7
  425.1131 2 2
  426.1011 6 6
  426.1220 3 3
  426.1660 1 1
  427.0554 2 2
  427.1178 683 683
  427.1779 2 2
  428.0529 2 2
  428.1200 152 152
  429.1200 20 20
  429.1357 9 9
  430.1279 7 7
  430.5703 2 2
  601.3296 2 2
//