ACCESSION: MSBNK-Eawag-EQ302402
RECORD_TITLE: Noscapine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3024
CH$NAME: Noscapine
CH$NAME: (-)-Noscapine
CH$NAME: 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]isoquinolin-5-yl)phthalide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H23NO7
CH$EXACT_MASS: 413.14745
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: CAS
6035-40-1
CH$LINK: PUBCHEM
CID:275196
CH$LINK: INCHIKEY
AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: CHEMSPIDER
242139
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.1545
MS$FOCUSED_ION: PRECURSOR_M/Z 414.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0095100000-9600e118d85ae53c098b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0547 C9H9O3+ 1 165.0546 0.72
179.0701 C10H11O3+ 1 179.0703 -0.79
191.0699 C11H11O3+ 1 191.0703 -1.84
193.0492 C10H9O4+ 1 193.0495 -1.58
204.0654 C11H10NO3+ 1 204.0655 -0.49
205.073 C11H11NO3+ 1 205.0733 -1.53
206.0811 C11H12NO3+ 1 206.0812 -0.34
218.0811 C12H12NO3+ 1 218.0812 -0.41
219.0891 C12H13NO3+ 1 219.089 0.48
220.0967 C12H14NO3+ 1 220.0968 -0.73
280.073 C17H12O4+ 1 280.073 0.11
292.0728 C18H12O4+ 1 292.073 -0.86
295.0969 C18H15O4+ 1 295.0965 1.51
306.0511 C18H10O5+ 1 306.0523 -3.94
307.0963 C19H15O4+ 1 307.0965 -0.64
308.1037 C19H16O4+ 1 308.1043 -2.14
312.0991 C18H16O5+ 1 312.0992 -0.5
313.1068 C18H17O5+ 1 313.1071 -0.73
320.0672 C19H12O5+ 1 320.0679 -2.33
321.0748 C19H13O5+ 1 321.0757 -2.9
322.0836 C19H14O5+ 1 322.0836 0.02
323.0911 C19H15O5+ 1 323.0914 -0.93
324.099 C19H16O5+ 1 324.0992 -0.73
325.1068 C19H17O5+ 1 325.1071 -0.68
327.1223 C19H19O5+ 1 327.1227 -1.1
332.0678 C20H12O5+ 1 332.0679 -0.5
334.0833 C20H14O5+ 1 334.0836 -0.73
335.0911 C20H15O5+ 1 335.0914 -1.01
337.1071 C20H17O5+ 1 337.1071 0
338.0789 C19H14O6+ 1 338.0785 1.21
349.1072 C21H17O5+ 1 349.1071 0.49
350.0784 C20H14O6+ 1 350.0785 -0.2
352.0944 C20H16O6+ 1 352.0941 0.77
353.1017 C20H17O6+ 1 353.102 -0.78
355.1177 C20H19O6+ 1 355.1176 0.35
363.1094 C21H17NO5+ 1 363.1101 -2.1
365.1019 C21H17O6+ 1 365.102 -0.31
366.0975 C20H16NO6+ 1 366.0972 0.7
371.112 C20H19O7+ 1 371.1125 -1.35
378.1335 C22H20NO5+ 1 378.1336 -0.21
381.1205 C21H19NO6+ 1 381.1207 -0.55
383.1122 C21H19O7+ 1 383.1125 -0.83
396.1439 C22H22NO6+ 1 396.1442 -0.57
414.1544 C22H24NO7+ 1 414.1547 -0.72
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
165.0547 1069473.9 3
179.0701 20157962.6 66
191.0699 340507.2 1
193.0492 560893.5 1
204.0654 331281.8 1
205.073 2093355 6
206.0811 10575178.4 34
218.0811 2339095.8 7
219.0891 3038509.4 9
220.0967 304368314.4 999
248.0915 3481897.115 11
280.073 618101.4 2
292.0728 901879.7 2
295.0969 1248230 4
306.0511 326164.1 1
307.0963 2272722.2 7
308.1037 1179031.9 3
312.0991 824778.6 2
313.1068 329681.3 1
320.0672 719134.8 2
321.0748 875671.1 2
322.0836 2168555.7 7
323.0911 9281993.1 30
324.099 4679601.9 15
325.1068 3716936.1 12
327.1223 1117271.7 3
332.0678 683946.1 2
334.0833 3910688.2 12
335.0911 2910572.4 9
337.1071 1451473.1 4
338.0789 1481048.5 4
349.1072 330653.6 1
350.0784 10293623.4 33
352.0944 4608544.7 15
353.1017 94757059 311
355.1177 2409483.1 7
363.1094 774252.3 2
365.1019 26632086.4 87
366.0975 814756.9 2
371.112 1001688.9 3
378.1335 2151542.7 7
381.1205 6103231.2 20
383.1122 2517271.7 8
396.1439 7259447.3 23
414.1544 57509097.5 188
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