MassBank Record: MSBNK-Washington_State_Univ-BML00621
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
//