ACCESSION: MSBNK-Washington_State_Univ-BML00613
RECORD_TITLE: Hydrastine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.578

CH$NAME: Hydrastine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₁NO₆
CH$EXACT_MASS: 383.136887
CH$SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
CH$IUPAC: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
CH$LINK: CAS 118-08-1
CH$LINK: CHEMSPIDER 1269
CH$LINK: PUBCHEM CID:1309
CH$LINK: INCHIKEY JZUTXVTYJDCMDU-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.258
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 323
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-0439000000-0a51fe8771643b2d1a56
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  149.0595 215 71
  160.056 59 20
  176.0707 143 47
  188.0686 67 22
  189.0811 55 18
  190.0852 1787 593
  190.1093 42 14
  190.1269 102 34
  190.1683 24 8
  190.214 25 8
  190.4203 21 7
  191.0946 52 17
  193.0496 64 21
  195.0592 28 9
  206.0784 50 17
  207.0882 32 11
  222.0688 29 10
  235.0623 21 7
  250.0562 35 12
  250.0686 22 7
  251.101 35 12
  265.082 123 41
  267.0985 41 14
  277.0864 83 28
  278.0762 30 10
  279.0606 28 9
  279.0962 34 11
  280.0783 48 16
  282.0865 71 24
  290.0483 23 8
  291.0648 58 19
  292.0685 97 32
  293.0777 684 227
  293.1281 62 21
  294.0871 137 45
  295.0932 213 71
  297.1081 78 26
  297.1328 24 8
  302.0495 31 10
  302.0609 39 13
  304.0704 47 16
  305.0739 75 25
  307.103 22 7
  308.0619 80 27
  308.1029 27 9
  319.0745 25 8
  319.0957 39 13
  320.0652 154 51
  322.0796 125 42
  323.0889 3009 999
  323.139 41 14
  323.1748 53 18
  323.2048 54 18
  323.2499 42 14
  323.3035 32 11
  323.4262 27 9
  323.4973 20 7
  323.5849 25 8
  323.646 22 7
  323.6749 22 7
  323.8562 29 10
  324.0581 21 7
  324.0991 29 10
  324.5087 22 7
  325.099 81 27
  333.0744 38 13
  335.0893 325 108
  335.1053 68 23
  335.128 23 8
  337.107 32 11
  338.1271 31 10
  341.0933 40 13
  348.1202 49 16
  351.1078 56 19
  353.0954 100 33
  366.1321 104 35
  384.1431 830 276
//