ACCESSION: MSBNK-BS-BS001046
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (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$NAME: Sinapoyl malate-4'-methyl ester (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0pk9-0596510700-7d799947791512daf6fc
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
  100.9380 2 2
  101.0279 12 12
  113.0275 7 7
  121.0335 23 23
  129.0234 210 210
  130.0266 13 13
  135.0494 8 8
  147.0135 1 1
  147.0348 211 211
  148.0213 1 1
  148.0376 11 11
  149.0293 69 69
  149.0497 5 5
  152.0161 16 16
  161.0509 16 16
  163.0092 1 1
  163.0458 22 22
  164.0531 116 116
  165.0256 11 11
  165.0563 11 11
  175.0098 6 6
  179.0433 1 1
  179.0772 51 51
  179.1135 2 2
  180.0467 1 1
  180.0802 6 6
  190.0337 56 56
  190.1387 1 1
  191.0373 6 6
  193.0203 73 73
  193.0561 3 3
  194.0238 6 6
  205.0573 192 192
  206.0606 24 24
  207.0371 6 6
  207.0638 2 2
  208.0445 209 209
  209.0486 28 28
  221.0734 48 48
  221.1246 1 1
  222.0740 4 4
  222.7407 1 1
  223.0339 1 1
  223.0686 999 999
  223.1129 1 1
  224.0716 116 116
  225.0455 1 1
  225.0732 15 15
  225.1195 1 1
  308.1971 25 25
  309.1043 2 2
  309.2000 5 5
  334.1796 7 7
  352.0988 1 1
  352.1886 298 298
  353.0338 5 5
  353.0999 639 639
  353.1918 54 54
  354.1024 97 97
  354.1914 9 9
  355.1037 19 19
  355.1989 1 1
  363.2152 7 7
  374.1705 6 6
  375.0833 33 33
  375.1740 3 3
  376.0874 6 6
  405.1153 1 1
  405.2266 18 18
  411.0665 1 1
  411.0886 1 1
  411.2161 11 11
  412.2147 4 4
  427.0429 1 1
  427.1180 583 583
  427.1776 2 2
  427.2079 3 3
  428.0779 1 1
  428.1215 117 117
  429.1239 20 20
  429.1899 1 1
  429.2341 1 1
  443.0662 4 4
  445.1278 13 13
  445.1803 1 1
  447.1415 11 11
  452.0241 4 4
  452.1197 7 7
  453.0279 104 104
  453.1072 2 2
  453.1275 1 1
  454.0305 30 30
  455.0305 7 7
  455.1367 1 1
  455.2070 34 34
  456.2095 7 7
  483.0577 7 7
  493.0183 2 2
  493.1330 1 1
  493.2098 7 7
  505.0289 1 1
  505.1125 6 6
  505.2878 1 1
  513.0626 1 1
  513.1594 27 27
  513.2617 1 1
  514.1650 8 8
  515.0693 1 1
  515.0952 2 2
  515.1716 2 2
  515.1927 4 4
  516.0349 2 2
  519.1669 4 4
  543.1897 8 8
  544.0311 10 10
  544.1902 2 2
  544.2043 2 2
  545.0402 1 1
  555.1361 12 12
  556.1340 1 1
  557.0196 4 4
  557.1487 81 81
  557.2062 3 3
  557.2341 1 1
  558.0238 1 1
  558.1522 22 22
  559.1557 6 6
  559.2170 1 1
  563.1558 5 5
  575.1609 76 76
  575.3250 1 1
  576.1317 26 26
  576.1614 23 23
  577.1261 2 2
  577.1673 8 8
  577.3436 2 2
  578.1374 1 1
  597.1469 4 4
  603.1784 29 29
  604.1835 10 10
  605.1827 5 5
  705.1915 659 659
  706.1957 214 214
  706.2941 6 6
  707.2025 85 85
  707.2892 3 3
  707.7219 1 1
  708.2045 26 26
  709.2139 1 1
  713.1361 1 1
  713.1595 1 1
  713.2125 16 16
  714.2253 1 1
  723.2015 5 5
  727.1735 30 30
  728.1763 14 14
  728.2677 2 2
  728.2962 1 1
  729.1894 200 200
  730.1938 61 61
  730.2581 1 1
  731.1958 16 16
  732.2091 1 1
  759.2200 1 1
  759.2541 2 2
  759.2826 7 7
  791.1578 9 9
  791.2697 1 1
  792.1583 2 2
  805.1208 5 5
  805.2698 1 1
  806.1351 1 1
  809.1261 2 2
  809.2167 1 1
  809.2383 1 1
  809.3130 67 67
  809.4022 1 1
  810.2592 1 1
  810.3143 29 29
  811.3161 6 6
  831.2211 1 1
  831.2972 23 23
  832.2158 1 1
  832.2953 8 8
  833.2961 1 1
  852.1309 8 8
  853.1442 2 2
  911.2034 1 1
  911.2751 1 1
  911.4232 11 11
  912.3987 1 1
  912.4260 4 4
  947.2466 5 5
  948.2551 1 1
  974.1391 20 20
  974.3088 1 1
  975.1426 4 4
  975.2965 1 1
  1059.2977 8 8
  1059.3593 2 2
  1059.4181 1 1
  1060.2609 1 1
  1060.3109 6 6
  1061.3218 6 6
  1061.4231 1 1
  1062.2836 1 1
  1062.3263 2 2
  1081.2837 13 13
  1081.3564 1 1
  1081.8054 1 1
  1082.2535 3 3
  1082.2864 6 6
  1083.1707 1 1
  1083.2891 20 20
  1084.2767 3 3
  1084.3096 8 8
  1084.4081 1 1
  1085.3086 2 2
  1099.2588 8 8
  1100.2510 2 2
  1103.2440 4 4
  1103.2836 5 5
  1103.3783 1 1
  1103.4205 1 1
  1104.2618 2 2
  1105.2776 12 12
  1105.4186 1 1
  1106.2859 3 3
  1161.2291 3 3
  1161.2897 2 2
  1161.3363 2 2
  1161.3894 8 8
  1161.7214 1 1
  1161.8053 1 1
  1161.8467 1 1
  1162.2485 1 1
  1162.3055 1 1
  1162.3969 6 6
  1163.3302 2 2
  1163.3772 2 2
  1163.4108 1 1
  1185.4087 6 6
  1186.3955 1 1
  1216.3358 4 4
  1217.3376 2 2
  1468.3275 6 6
  1468.9695 1 1
  1469.2811 2 2
  1469.3396 4 4
//