ACCESSION: MSBNK-RIKEN_NPDepo-CB000080
RECORD_TITLE: hordenine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C10H15NO
COMMENT: Bottle Name:Hordenine sulfate
COMMENT: PRIME Parent Name:Hordenine
COMMENT: PRIME in-house No.:V0301
COMMENT: SubCategory_DNP: Alkaloids derived wholly or in part from phenylalanine or tyrosine, Cactus alkaloids

CH$NAME: Anhalin
CH$NAME: Anhaline
CH$NAME: Cactine
CH$NAME: N,N-dimethyltyramine
CH$NAME: 4-(2-(dimethylamino)ethyl)phenol
CH$NAME: 4-Hydroxy-N,N-dimethylphenethylamine
CH$NAME: hordenine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₀H₁₅NO
CH$EXACT_MASS: 165.2372
CH$SMILES: CN(C)CCc1ccc(O)cc1
CH$IUPAC: InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
CH$LINK: CAS 539-15-1
CH$LINK: CHEMSPIDER 61609
CH$LINK: INCHIKEY KUBCEEMXQZUPDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2046096
CH$LINK: PUBCHEM CID:68313

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$SPLASH: splash10-00di-0900000000-bbd4d2d8362d2654e843
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  101.2000 162061.5781 22
  101.3000 330423.6563 47
  101.4000 498085.6250 71
  101.5000 509986.4688 73
  101.8000 153310.9688 21
  102.0000 169412.1094 23
  102.5000 269869.2813 38
  102.6000 326223.3125 46
  102.7000 204414.6094 28
  102.8000 320972.9063 46
  102.9000 337424.1250 48
  103.0000 286670.4688 40
  103.1000 336024.0313 48
  103.2000 451882.3125 65
  103.3000 386777.6563 55
  103.4000 316072.5938 45
  118.9000 184113.1719 25
  119.1000 165911.8281 23
  119.4000 156811.2031 21
  119.5000 323073.1250 46
  119.6000 501235.7500 72
  119.7000 418980.0938 60
  119.8000 347574.8750 49
  119.9000 195664.0156 27
  120.0000 222965.9531 31
  120.1000 316072.5625 45
  120.2000 180612.9063 25
  120.4000 3536302.5000 517
  120.5000 6352253.0000 929
  120.6000 6825487.5000 999
  120.7000 6583621.5000 963
  120.8000 6510465.5000 952
  120.9000 6365204.5000 931
  121.0000 6086585.0000 890
  121.1000 5855219.0000 856
  121.2000 5630851.5000 823
  121.3000 5302179.5000 775
  121.4000 4189799.0000 612
  121.5000 2241560.0000 327
  121.6000 939817.1875 136
  121.7000 764104.6250 110
  121.8000 881713.0000 128
  121.9000 932116.6250 135
  122.0000 979720.0625 142
  122.1000 922315.9375 134
  122.2000 993370.9375 144
  122.3000 703900.3125 102
  122.4000 617794.1250 89
  122.5000 331823.6563 47
  165.4000 1966790.6250 287
  165.5000 3518801.2500 514
  165.6000 4931502.5000 721
  165.7000 5528996.0000 809
  165.8000 5654654.0000 827
  165.9000 5751961.5000 841
  166.0000 5967226.5000 873
  166.1000 5490141.5000 803
  166.2000 5042110.0000 737
  166.3000 4318609.0000 631
  166.4000 4053289.7500 592
  166.5000 2442824.5000 356
  166.6000 1521558.7500 221
  166.7000 826409.0000 120
  166.8000 859311.4375 124
  166.9000 917065.5625 133
  167.0000 3092120.5000 452
  167.1000 759554.2500 110
  167.2000 338474.0938 48
  167.3000 312572.3438 44
  167.4000 305571.8750 43
  179.8000 154711.0469 21
  391.2000 215615.4375 30
//