MassBank Record: MSBNK-Washington_State_Univ-BML00795
ACCESSION: MSBNK-Washington_State_Univ-BML00795
RECORD_TITLE: N-methylcorydaldine; 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 0.796
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 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$CHROMATOGRAPHY: RETENTION_TIME 5.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gb9-0910000000-0a379847444ace795d8a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
103.0548 122 59
104.0617 42 20
105.0696 317 153
105.0814 30 14
107.047 104 50
118.0386 69 33
119.0494 52 25
120.0579 95 46
121.0645 86 41
131.0495 23 11
132.0533 22 11
133.0632 180 87
134.0714 153 74
135.0399 164 79
135.0795 165 79
137.0934 28 13
149.0607 43 21
150.0667 1100 529
150.1006 43 21
150.1225 25 12
163.076 67 32
163.1013 52 25
165.0894 2076 999
165.1257 83 40
165.1725 21 10
165.2081 34 16
178.0811 38 18
179.0678 27 13
179.0931 40 19
188.0667 36 17
194.1166 86 41
204.0997 68 33
206.0778 100 48
207.0857 50 24
222.1127 521 251
//