ACCESSION: MSBNK-NaToxAq-NA003045
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2252
CH$NAME: Papaverin
CH$NAME: Papaverine
CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H21NO4
CH$EXACT_MASS: 339.1471
CH$SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
CH$LINK: CAS
58-74-2
CH$LINK: CHEBI
28241
CH$LINK: KEGG
C06533
CH$LINK: PUBCHEM
CID:4680
CH$LINK: INCHIKEY
XQYZDYMELSJDRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4518
CH$LINK: COMPTOX
DTXSID4023418
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.588 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0fk9-0797000000-8a6c3826de66ea9d8e7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.62
95.0491 C6H7O+ 1 95.0491 -0.18
107.049 C7H7O+ 1 107.0491 -1.13
115.0542 C9H7+ 1 115.0542 0.19
116.0497 C8H6N+ 1 116.0495 1.54
117.07 C9H9+ 1 117.0699 1.12
121.065 C8H9O+ 1 121.0648 1.77
123.0441 C7H7O2+ 1 123.0441 -0.04
128.0493 C9H6N+ 1 128.0495 -1.34
130.0656 C9H8N+ 1 130.0651 3.49
131.0494 C9H7O+ 1 131.0491 1.65
131.0725 C9H9N+ 1 131.073 -3.63
133.0652 C9H9O+ 1 133.0648 3.12
135.0444 C8H7O2+ 1 135.0441 2.35
136.0518 C8H8O2+ 1 136.0519 -0.59
138.0676 C8H10O2+ 1 138.0675 0.63
141.0573 C10H7N+ 1 141.0573 -0.28
142.0651 C10H8N+ 1 142.0651 -0.07
143.0725 C10H9N+ 1 143.073 -3.38
144.0439 C9H6NO+ 1 144.0444 -3.62
144.0805 C10H10N+ 1 144.0808 -1.88
145.0649 C10H9O+ 1 145.0648 0.9
146.06 C9H8NO+ 1 146.06 -0.04
147.0806 C10H11O+ 1 147.0804 1.07
148.0519 C9H8O2+ 1 148.0519 -0.12
151.0754 C9H11O2+ 1 151.0754 0.06
155.0364 C10H5NO+ 1 155.0366 -1.1
155.0728 C11H9N+ 1 155.073 -0.66
156.0443 C10H6NO+ 1 156.0444 -0.41
157.0522 C10H7NO+ 1 157.0522 -0.12
157.0886 C11H11N+ 1 157.0886 0.31
158.0601 C10H8NO+ 1 158.06 0.26
159.0678 C10H9NO+ 1 159.0679 -0.42
160.0517 C10H8O2+ 1 160.0519 -1.43
160.0757 C10H10NO+ 1 160.0757 -0.23
161.0595 C10H9O2+ 1 161.0597 -1.52
162.067 C10H10O2+ 1 162.0675 -3.4
170.0602 C11H8NO+ 1 170.06 0.93
171.0679 C11H9NO+ 1 171.0679 0.12
172.039 C10H6NO2+ 1 172.0393 -1.87
174.0552 C10H8NO2+ 1 174.055 1.58
174.0675 C11H10O2+ 1 174.0675 -0.37
174.0913 C11H12NO+ 1 174.0913 -0.14
175.0754 C11H11O2+ 1 175.0754 -0.01
186.055 C11H8NO2+ 1 186.055 0.22
187.0628 C11H9NO2+ 1 187.0628 0.31
188.0707 C11H10NO2+ 1 188.0706 0.31
189.0785 C11H11NO2+ 1 189.0784 0.39
190.0863 C11H12NO2+ 1 190.0863 0.16
202.0862 C12H12NO2+ 1 202.0863 -0.16
220.0753 C15H10NO+ 1 220.0757 -1.57
224.1073 C15H14NO+ 1 224.107 1.17
235.0994 C16H13NO+ 1 235.0992 0.91
236.1075 C16H14NO+ 1 236.107 2.01
240.1018 C15H14NO2+ 1 240.1019 -0.32
241.1108 C15H15NO2+ 1 241.1097 4.38
248.1075 C17H14NO+ 1 248.107 2.05
249.1146 C17H15NO+ 1 249.1148 -0.71
251.0942 C16H13NO2+ 1 251.0941 0.39
252.1018 C16H14NO2+ 1 252.1019 -0.27
254.1168 C16H16NO2+ 1 254.1176 -2.84
263.0945 C17H13NO2+ 1 263.0941 1.45
264.1018 C17H14NO2+ 1 264.1019 -0.45
266.1175 C17H16NO2+ 1 266.1176 -0.09
267.09 C16H13NO3+ 1 267.089 3.89
278.0802 C17H12NO3+ 1 278.0812 -3.36
278.1175 C18H16NO2+ 1 278.1176 -0.1
279.0885 C17H13NO3+ 1 279.089 -1.65
279.1251 C18H17NO2+ 1 279.1254 -1.02
280.0969 C17H14NO3+ 1 280.0968 0.38
281.1054 C17H15NO3+ 1 281.1046 2.83
282.1126 C17H16NO3+ 1 282.1125 0.62
292.0971 C18H14NO3+ 1 292.0968 0.98
294.1126 C18H16NO3+ 1 294.1125 0.37
295.1206 C18H17NO3+ 1 295.1203 0.95
296.1281 C18H18NO3+ 1 296.1281 0.08
306.1125 C19H16NO3+ 1 306.1125 0.25
308.0917 C18H14NO4+ 1 308.0917 -0.21
308.1281 C19H18NO3+ 1 308.1281 -0.13
309.0994 C18H15NO4+ 1 309.0996 -0.44
310.1076 C18H16NO4+ 1 310.1074 0.7
322.1076 C19H16NO4+ 1 322.1074 0.57
324.123 C19H18NO4+ 1 324.123 -0.08
340.1544 C20H22NO4+ 1 340.1543 0.14
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
91.0543 3075.4 2
95.0491 19915.7 17
107.049 3567.2 3
115.0542 11037 9
116.0497 3193.1 2
117.07 4838 4
121.065 2738.6 2
123.0441 87782.3 76
128.0493 6839.9 5
130.0656 2856.5 2
131.0494 3489.3 3
131.0725 3664.1 3
133.0652 2969.3 2
135.0444 3449.7 2
136.0518 4712.1 4
138.0676 5222.5 4
141.0573 4312.6 3
142.0651 25056.6 21
143.0725 5645.2 4
144.0439 3571.9 3
144.0805 6327.3 5
145.0649 7033.2 6
146.06 2931.8 2
147.0806 5108.3 4
148.0519 19856.2 17
151.0754 14874.2 12
155.0364 2969.8 2
155.0728 3284.1 2
156.0443 15063.5 13
157.0522 5105.3 4
157.0886 4850.7 4
158.0601 65472.5 56
159.0678 34636.2 30
160.0517 4008.5 3
160.0757 9751.9 8
161.0595 7555.2 6
162.067 3562.5 3
170.0602 24126.2 20
171.0679 545173.7 473
172.039 3604.8 3
174.0552 6923.9 6
174.0675 4290.2 3
174.0913 14630.8 12
175.0754 35345.9 30
186.055 67244.7 58
187.0628 110159.6 95
188.0707 29634.7 25
189.0785 23004.7 19
190.0863 6945.2 6
202.0862 911799.9 791
220.0753 2191.6 1
224.1073 6041 5
235.0994 10447.2 9
236.1075 8144 7
240.1018 14496.2 12
241.1108 7992.7 6
248.1075 5634 4
249.1146 14843.8 12
251.0942 5537.9 4
252.1018 29328.3 25
254.1168 4081.1 3
263.0945 5381.5 4
264.1018 25704.7 22
266.1175 30937.7 26
267.09 2754.3 2
278.0802 2575.4 2
278.1175 10092.1 8
279.0885 6688.7 5
279.1251 9195.8 7
280.0969 57532.7 49
281.1054 14209.6 12
282.1126 39548.8 34
292.0971 8093 7
294.1126 51018.4 44
295.1206 50321.9 43
296.1281 185345.6 160
306.1125 3292.6 2
308.0917 44101 38
308.1281 15309.7 13
309.0994 33929.9 29
310.1076 20340.8 17
322.1076 7511.6 6
324.123 1150393.1 999
340.1544 37204.3 32
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