ACCESSION: MSBNK-RIKEN_NPDepo-CB000242
RECORD_TITLE: norbraylin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: norbraylin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₄H₁₂O₄
CH$EXACT_MASS: 244.2493
CH$SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2CC1=O
CH$IUPAC: InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3
CH$LINK: CAS 60796-64-7
CH$LINK: CHEMSPIDER 8281390
CH$LINK: INCHIKEY UKSKSIFYCHCZDG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:759294

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0005-0190000000-b34bbbfce4b052f8ae8d
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  128.1000 183315.4375 24
  146.5000 200409.6406 27
  149.2000 383887.9375 52
  174.4000 620439.7500 86
  174.5000 915112.0625 127
  174.6000 856665.8750 119
  174.7000 1043725.7500 145
  174.8000 1089147.8750 151
  174.9000 1040306.8750 145
  175.0000 889389.1875 123
  175.1000 834687.8125 116
  175.2000 1062285.1250 148
  175.3000 986419.4375 137
  175.4000 588856.0625 81
  175.5000 234760.9844 31
  175.8000 201874.9063 27
  175.9000 173872.8906 23
  176.1000 171268.0469 23
  176.2000 186245.8594 25
  176.3000 363374.8125 50
  176.4000 370212.5625 50
  216.4000 176803.3281 23
  216.5000 196990.7813 26
  216.6000 223690.4375 30
  216.7000 313720.1563 43
  216.8000 314859.7813 43
  216.9000 325116.2500 44
  217.0000 337652.0625 46
  217.1000 360118.7500 49
  217.2000 320720.6563 44
  226.4000 183803.8281 24
  226.5000 198293.2656 26
  226.6000 269600.6563 36
  226.7000 333256.3750 45
  226.8000 261297.7344 35
  226.9000 310789.6875 42
  227.0000 285880.9063 39
  227.1000 243715.1406 33
  227.2000 237691.4219 32
  227.3000 206433.3594 27
  244.3000 530247.1875 73
  244.4000 3510670.0000 491
  244.5000 5039383.5000 706
  244.6000 5968984.5000 837
  244.7000 5585095.5000 783
  244.8000 5778343.5000 810
  244.9000 5834022.0000 818
  245.0000 5896049.5000 826
  245.1000 6676848.0000 936
  245.2000 7121300.0000 999
  245.3000 4541698.0000 636
  245.4000 4280561.5000 600
  245.5000 2486643.0000 348
  245.6000 1626720.6250 227
  245.7000 1593183.6250 222
  245.8000 1605556.3750 224
  245.9000 1331397.7500 185
  246.0000 1453662.0000 203
  246.1000 1554274.1250 217
  246.2000 2486154.2500 348
  246.3000 1348817.2500 188
  246.4000 938718.3750 130
  246.5000 334558.8125 45
  246.6000 329837.5625 45
  246.7000 228900.1250 31
  246.8000 218480.7656 29
  246.9000 221411.1875 30
  247.0000 167849.2188 22
  247.1000 237203.0156 32
  247.3000 161499.9219 21
  247.4000 170454.0469 22
  262.4000 179896.6563 24
  262.6000 190641.5938 25
  262.7000 247948.0156 33
  262.8000 273833.5625 37
  262.9000 216852.7188 29
  263.0000 243389.6094 33
  263.1000 304603.2500 41
  263.2000 193409.1875 26
  263.3000 184780.6563 24
  276.6000 158081.0625 21
  285.5000 183803.8594 24
  285.6000 286043.6563 39
  285.7000 434519.4375 60
  285.8000 423937.3125 58
  285.9000 319581.0000 43
  286.0000 342536.1563 47
  286.1000 389260.4375 53
  286.2000 291090.5938 39
  286.3000 256902.0625 35
  286.4000 221574.0156 30
  488.6000 212782.6406 28
  488.7000 207247.3750 28
  488.9000 168663.2031 22
  489.0000 226458.0625 30
  489.1000 209038.2188 28
  489.2000 198944.4219 26
  489.3000 164267.5625 22
//