ACCESSION: MSBNK-RIKEN_NPDepo-CB000051
RECORD_TITLE: 6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: 6-Hydroxyhyoscyamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₃NO₄
CH$EXACT_MASS: 305.3772
CH$SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3
CH$LINK: CAS 55869-99-3
CH$LINK: CHEMSPIDER 20126552
CH$LINK: INCHIKEY WTQYWNWRJNXDEG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2198

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$SPLASH: splash10-0a4i-0309000000-2066b8a3b2d66e795c3c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  121.5000 258164.7813 23
  121.6000 265677.5313 24
  121.7000 419517.7188 39
  121.8000 426005.9688 40
  121.9000 548941.5625 51
  122.0000 833913.0625 79
  122.1000 999022.4375 95
  122.2000 285654.5313 26
  122.3000 268068.0000 24
  139.4000 1088663.1250 103
  139.5000 2803785.5000 269
  139.6000 3749706.5000 360
  139.7000 4408436.5000 423
  139.8000 4307698.0000 413
  139.9000 4212934.5000 404
  140.0000 4271671.5000 410
  140.1000 4139685.7500 397
  140.2000 3797344.5000 364
  140.3000 3394559.0000 325
  140.4000 3320285.7500 318
  140.5000 3252329.5000 312
  140.6000 923212.2500 87
  140.7000 493791.3438 46
  140.8000 479448.8750 45
  140.9000 602384.5000 57
  141.0000 485937.1563 45
  141.1000 406541.1563 38
  141.2000 378197.7500 35
  141.3000 282068.9063 26
  141.4000 437958.0938 41
  141.5000 325267.1250 30
  141.6000 231699.4844 21
  141.7000 252359.5313 23
  305.3000 769713.4375 73
  305.4000 4357896.0000 418
  305.5000 8209366.5000 789
  305.6000 9581124.0000 921
  305.7000 10373203.0000 998
  305.8000 9799676.0000 942
  305.9000 10094891.0000 971
  306.0000 10089940.0000 970
  306.1000 10382765.0000 999
  306.2000 9782940.0000 941
  306.3000 10142359.0000 975
  306.4000 8210391.5000 789
  306.5000 5107462.5000 490
  306.6000 4500297.0000 432
  306.7000 4246742.0000 408
  306.8000 3724949.0000 357
  306.9000 4068656.2500 390
  307.0000 4153686.0000 399
  307.1000 4222325.5000 405
  307.2000 4022726.2500 386
  307.3000 3785392.2500 363
  307.4000 3445953.2500 330
  307.5000 1736294.5000 166
  307.6000 1111201.2500 106
  307.7000 965386.0000 91
  307.8000 895893.2500 85
  307.9000 966410.5000 92
  308.0000 910235.6875 86
  308.1000 792422.3750 75
  308.2000 616385.4375 58
  308.3000 601189.2500 56
  308.4000 456398.4375 42
  308.5000 271141.3438 25
  346.5000 342170.7500 31
  346.6000 314168.7500 29
  346.7000 489010.5313 46
  346.8000 356513.2813 33
  346.9000 342000.0000 31
  347.0000 265165.2813 24
  647.1000 230675.0000 21
//