MassBank Record: MSBNK-Washington_State_Univ-BML00806
ACCESSION: MSBNK-Washington_State_Univ-BML00806
RECORD_TITLE: N-methylcorydaldine; 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 0.796
CH$NAME: N-methylcorydaldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H15NO3
CH$EXACT_MASS: 221.105193
CH$SMILES: CN1CCC2=CC(=C(C=C2C1=O)OC)OC
CH$IUPAC: InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3
CH$LINK: CAS
6514-05-2
CH$LINK: CHEMSPIDER
268700
CH$LINK: PUBCHEM
CID:303906
CH$LINK: INCHIKEY
BDIZBBGNYDRCCA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80307685
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-1070-0900000000-4a21f6c73f4a321d9a8a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
102.045 133 249
103.054 475 889
103.0819 24 45
104.0626 160 299
105.0316 56 105
105.0671 254 475
105.0757 73 137
107.0491 378 707
117.0294 34 64
118.0431 168 314
118.0634 27 51
119.0491 415 776
120.0568 230 430
121.0296 29 54
121.0642 385 720
122.069 25 47
123.0457 25 47
130.064 39 73
131.0474 130 243
132.057 34 64
132.079 46 86
133.0258 51 95
133.0646 105 196
134.0703 242 453
135.0438 534 999
135.0794 25 47
147.0444 21 39
148.0477 28 52
148.0731 134 251
149.0586 142 266
149.0791 21 39
150.0656 226 423
160.0741 44 82
163.0449 28 52
165.0934 57 107
186.0533 20 37
188.0671 38 71
206.088 20 37
//