ACCESSION: MSBNK-Washington_State_Univ-BML00621
RECORD_TITLE: Hydrastine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 190
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0390000000-9a49ad8152c8b21b10e4
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  119.0471 24 27
  122.0338 25 28
  130.039 39 43
  131.0514 27 30
  131.072 35 39
  135.041 23 26
  136.0498 23 26
  143.0485 22 24
  147.0458 29 32
  149.0222 21 23
  149.0619 62 69
  159.0441 38 42
  160.0483 20 22
  165.0566 30 33
  165.0677 64 71
  174.0554 49 54
  175.0595 41 45
  176.0676 302 335
  178.0739 71 79
  179.0866 54 60
  187.0615 28 31
  188.0717 67 74
  189.0717 67 74
  189.0828 36 40
  190.0844 901 999
  190.1234 34 38
  191.0859 23 26
  192.0538 22 24
  193.0515 96 106
  194.0726 137 152
  195.0694 36 40
  203.0682 23 26
  204.0575 67 74
  205.0641 84 93
  206.0742 72 80
  207.0445 21 23
  207.0827 48 53
  209.0878 35 39
  209.097 60 67
  212.0763 37 41
  219.0734 28 31
  220.0511 47 52
  221.0552 183 203
  221.0706 23 26
  221.098 42 47
  222.0671 203 225
  223.0731 56 62
  224.0889 28 31
  232.0527 153 170
  233.0669 37 41
  234.0666 137 152
  234.0907 27 30
  235.0412 25 28
  235.0732 152 169
  236.079 50 55
  237.0508 49 54
  237.0785 47 52
  237.0917 112 124
  239.0678 39 43
  239.1057 47 52
  240.0755 22 24
  245.0556 43 48
  246.0626 31 34
  247.073 49 54
  247.0885 23 26
  248.0496 30 33
  248.0822 26 29
  249.0535 343 380
  249.0907 51 57
  250.06 469 520
  250.1077 32 35
  251.0697 216 239
  252.0769 86 95
  260.045 120 133
  261.0593 48 53
  262.0653 80 89
  262.0726 27 30
  263.0698 97 108
  264.0667 22 24
  264.0789 45 50
  265.0471 98 109
  265.0834 435 482
  265.1062 39 43
  266.0893 57 63
  272.0438 36 40
  274.0623 86 95
  275.0737 37 41
  276.0791 38 42
  277.0426 138 153
  277.0533 96 106
  277.0713 52 58
  277.0934 38 42
  278.0551 236 262
  278.0857 63 70
  279.0617 177 196
  280.0691 186 206
  281.0754 44 49
  283.0895 20 22
  289.0385 28 31
  289.056 77 85
  290.0545 22 24
  291.0594 110 122
  291.0777 45 50
  292.075 167 185
  292.0894 28 31
  293.0796 525 582
  293.1293 23 26
  294.0953 22 24
  295.0952 150 166
  295.1211 34 38
  302.0555 110 122
  304.0678 84 93
  305.0786 21 23
  307.0615 77 85
  308.0625 133 147
  320.0614 49 54
  320.076 24 27
  322.089 35 39
  323.0848 112 124
  336.0759 25 28
//