ACCESSION: MSBNK-Eawag-EQ302406
RECORD_TITLE: Noscapine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0a4i-0590000000-a8e70dcad06bd7414fcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.02
79.0541 C6H7+ 1 79.0542 -1.35
91.0541 C7H7+ 1 91.0542 -1.39
93.0697 C7H9+ 1 93.0699 -1.58
94.065 C6H8N+ 1 94.0651 -1.34
95.049 C6H7O+ 1 95.0491 -1.07
103.0541 C8H7+ 1 103.0542 -0.84
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.72
105.0698 C8H9+ 1 105.0699 -0.92
106.0411 C7H6O+ 1 106.0413 -1.66
106.065 C7H8N+ 1 106.0651 -1.09
107.049 C7H7O+ 1 107.0491 -1.51
115.0539 C9H7+ 1 115.0542 -2.58
118.0411 C8H6O+ 1 118.0413 -1.92
118.0649 C8H8N+ 1 118.0651 -2.33
119.049 C8H7O+ 1 119.0491 -1.44
120.0806 C8H10N+ 1 120.0808 -1.3
121.0646 C8H9O+ 1 121.0648 -1.33
121.0884 C8H11N+ 1 121.0886 -1.41
122.036 C7H6O2+ 1 122.0362 -1.97
130.0413 C9H6O+ 1 130.0413 -0.36
131.049 C9H7O+ 1 131.0491 -0.85
132.057 C9H8O+ 1 132.057 -0.05
133.0283 C8H5O2+ 1 133.0284 -0.8
133.052 C8H7NO+ 1 133.0522 -1.39
133.0647 C9H9O+ 1 133.0648 -0.69
134.036 C8H6O2+ 1 134.0362 -1.65
134.0598 C8H8NO+ 1 134.06 -2.09
135.0439 C8H7O2+ 1 135.0441 -1.3
135.0677 C8H9NO+ 1 135.0679 -1
145.0645 C10H9O+ 1 145.0648 -1.87
146.0363 C9H6O2+ 1 146.0362 0.2
146.0599 C9H8NO+ 1 146.06 -1.1
147.044 C9H7O2+ 1 147.0441 -0.04
147.0677 C9H9NO+ 1 147.0679 -1.12
148.0755 C9H10NO+ 1 148.0757 -1.29
149.0595 C9H9O2+ 1 149.0597 -1.31
149.0834 C9H11NO+ 1 149.0835 -0.44
150.0307 C8H6O3+ 1 150.0311 -3.17
151.039 C8H7O3+ 1 151.039 0.06
152.0619 C12H8+ 1 152.0621 -0.87
153.0697 C12H9+ 1 153.0699 -0.83
158.036 C10H6O2+ 1 158.0362 -1.21
159.0676 C10H9NO+ 1 159.0679 -1.98
160.0515 C10H8O2+ 1 160.0519 -2.32
160.0755 C10H10NO+ 1 160.0757 -0.88
161.06 C10H9O2+ 1 161.0597 1.95
162.0311 C9H6O3+ 1 162.0311 -0.4
162.0549 C9H8NO2+ 1 162.055 -0.46
162.0914 C10H12NO+ 1 162.0913 0.55
163.0387 C9H7O3+ 1 163.039 -1.66
164.0465 C9H8O3+ 1 164.0468 -1.5
165.0545 C9H9O3+ 1 165.0546 -0.73
165.0697 C13H9+ 1 165.0699 -0.83
166.0774 C13H10+ 1 166.0777 -1.64
167.0852 C13H11+ 1 167.0855 -2.08
174.0312 C10H6O3+ 1 174.0311 0.37
174.0549 C10H8NO2+ 1 174.055 -0.09
175.0388 C10H7O3+ 1 175.039 -1.2
175.0627 C10H9NO2+ 1 175.0628 -0.51
176.0465 C10H8O3+ 1 176.0468 -1.45
176.0618 C14H8+ 1 176.0621 -1.54
176.0704 C10H10NO2+ 1 176.0706 -1.11
177.0543 C10H9O3+ 1 177.0546 -1.64
177.0697 C14H9+ 1 177.0699 -1.22
177.0782 C10H11NO2+ 1 177.0784 -1.19
178.0775 C14H10+ 1 178.0777 -1.02
179.0488 C13H7O+ 1 179.0491 -2.19
179.07 C10H11O3+ 1 179.0703 -1.29
179.0853 C14H11+ 1 179.0855 -1.49
181.0646 C13H9O+ 1 181.0648 -1
182.0725 C13H10O+ 1 182.0726 -0.8
183.0802 C13H11O+ 1 183.0804 -1.37
188.0467 C11H8O3+ 1 188.0468 -0.3
188.0706 C11H10NO2+ 1 188.0706 -0.24
189.0544 C11H9O3+ 1 189.0546 -1.11
189.0698 C15H9+ 1 189.0699 -0.56
190.0496 C10H8NO3+ 1 190.0499 -1.68
190.0776 C15H10+ 1 190.0777 -0.54
191.049 C14H7O+ 1 191.0491 -0.95
191.0573 C10H9NO3+ 1 191.0577 -1.86
191.0852 C15H11+ 1 191.0855 -1.81
192.0569 C14H8O+ 1 192.057 -0.45
192.0653 C10H10NO3+ 1 192.0655 -0.94
193.0647 C14H9O+ 1 193.0648 -0.42
193.0734 C10H11NO3+ 1 193.0733 0.23
194.0724 C14H10O+ 1 194.0726 -1.17
195.0803 C14H11O+ 1 195.0804 -0.93
196.0521 C13H8O2+ 1 196.0519 0.96
196.0879 C14H12O+ 1 196.0883 -1.77
202.0773 C16H10+ 1 202.0777 -2.19
203.0574 C11H9NO3+ 1 203.0577 -1.4
203.0854 C16H11+ 1 203.0855 -0.57
204.0566 C15H8O+ 1 204.057 -1.55
204.0654 C11H10NO3+ 1 204.0655 -0.54
205.0645 C15H9O+ 1 205.0648 -1.23
205.0732 C11H11NO3+ 1 205.0733 -0.8
206.0722 C15H10O+ 1 206.0726 -2.07
206.0809 C11H12NO3+ 1 206.0812 -1.26
207.0441 C14H7O2+ 1 207.0441 0.02
207.0801 C15H11O+ 1 207.0804 -1.55
208.0516 C14H8O2+ 1 208.0519 -1.45
208.0878 C15H12O+ 1 208.0883 -2.05
209.0595 C14H9O2+ 1 209.0597 -1.08
210.0676 C14H10O2+ 1 210.0675 0.19
211.0753 C14H11O2+ 1 211.0754 -0.41
216.0565 C16H8O+ 1 216.057 -1.93
217.0644 C16H9O+ 1 217.0648 -1.89
218.0723 C16H10O+ 1 218.0726 -1.54
218.0815 C12H12NO3+ 1 218.0812 1.42
219.0438 C15H7O2+ 1 219.0441 -1.08
219.0806 C16H11O+ 1 219.0804 0.68
220.0517 C15H8O2+ 1 220.0519 -1
220.0967 C12H14NO3+ 1 220.0968 -0.59
221.0595 C15H9O2+ 1 221.0597 -0.89
222.0673 C15H10O2+ 1 222.0675 -0.95
223.075 C15H11O2+ 1 223.0754 -1.55
224.0828 C15H12O2+ 1 224.0832 -1.66
225.0901 C15H13O2+ 1 225.091 -4.2
226.0624 C14H10O3+ 1 226.0624 -0.02
231.044 C16H7O2+ 1 231.0441 -0.24
231.0804 C17H11O+ 1 231.0804 -0.01
232.0517 C16H8O2+ 1 232.0519 -0.91
233.0595 C16H9O2+ 1 233.0597 -1.01
234.0674 C16H10O2+ 1 234.0675 -0.65
235.039 C15H7O3+ 1 235.039 0.08
235.075 C16H11O2+ 1 235.0754 -1.34
236.0465 C15H8O3+ 1 236.0468 -1.17
236.0832 C16H12O2+ 1 236.0832 -0.09
237.0544 C15H9O3+ 1 237.0546 -1.01
238.0627 C15H10O3+ 1 238.0624 1.19
239.07 C15H11O3+ 1 239.0703 -1.05
244.0517 C17H8O2+ 1 244.0519 -0.7
245.0596 C17H9O2+ 1 245.0597 -0.43
246.0305 C16H6O3+ 1 246.0311 -2.46
246.067 C17H10O2+ 1 246.0675 -1.95
247.0387 C16H7O3+ 1 247.039 -1.22
247.0754 C17H11O2+ 1 247.0754 0.02
248.0464 C16H8O3+ 1 248.0468 -1.43
248.0827 C17H12O2+ 1 248.0832 -2.06
249.0544 C16H9O3+ 1 249.0546 -1.01
250.0622 C16H10O3+ 1 250.0624 -0.9
251.07 C16H11O3+ 1 251.0703 -1.16
252.0415 C15H8O4+ 1 252.0417 -0.71
252.0783 C16H12O3+ 1 252.0781 0.77
253.0501 C15H9O4+ 1 253.0495 2.15
253.0853 C16H13O3+ 1 253.0859 -2.61
254.0568 C15H10O4+ 1 254.0574 -2.36
255.0648 C15H11O4+ 1 255.0652 -1.35
259.0392 C17H7O3+ 1 259.039 0.69
260.0458 C17H8O3+ 1 260.0468 -3.98
261.0541 C17H9O3+ 1 261.0546 -1.8
262.0623 C17H10O3+ 1 262.0624 -0.36
263.0703 C17H11O3+ 1 263.0703 0.19
264.0416 C16H8O4+ 1 264.0417 -0.34
264.0657 C16H10NO3+ 1 264.0655 0.8
264.078 C17H12O3+ 1 264.0781 -0.21
265.0493 C16H9O4+ 1 265.0495 -1.04
265.0856 C17H13O3+ 1 265.0859 -1.1
266.0573 C16H10O4+ 1 266.0574 -0.3
266.0806 C16H12NO3+ 1 266.0812 -1.99
267.0649 C16H11O4+ 1 267.0652 -1.11
269.081 C16H13O4+ 1 269.0808 0.69
273.0543 C18H9O3+ 1 273.0546 -1.36
275.0699 C18H11O3+ 1 275.0703 -1.42
276.0416 C17H8O4+ 1 276.0417 -0.54
277.0491 C17H9O4+ 1 277.0495 -1.5
278.0571 C17H10O4+ 1 278.0574 -0.94
279.065 C17H11O4+ 1 279.0652 -0.84
280.0363 C16H8O5+ 1 280.0366 -1.2
280.0729 C17H12O4+ 1 280.073 -0.57
281.0803 C17H13O4+ 1 281.0808 -1.8
282.0527 C16H10O5+ 1 282.0523 1.58
283.0592 C16H11O5+ 1 283.0601 -3.07
285.0759 C16H13O5+ 1 285.0757 0.56
289.0496 C18H9O4+ 1 289.0495 0.19
290.0574 C18H10O4+ 1 290.0574 0.21
291.0656 C18H11O4+ 1 291.0652 1.39
292.0361 C17H8O5+ 1 292.0366 -1.83
292.0725 C18H12O4+ 1 292.073 -1.78
293.0442 C17H9O5+ 1 293.0444 -0.82
293.0803 C18H13O4+ 1 293.0808 -1.96
294.0524 C17H10O5+ 1 294.0523 0.39
294.076 C17H12NO4+ 1 294.0761 -0.42
295.0598 C17H11O5+ 1 295.0601 -1.08
295.0964 C18H15O4+ 1 295.0965 -0.36
304.0367 C18H8O5+ 1 304.0366 0.08
305.0435 C18H9O5+ 1 305.0444 -3.24
306.0516 C18H10O5+ 1 306.0523 -2.2
307.0599 C18H11O5+ 1 307.0601 -0.72
308.0921 C18H14NO4+ 1 308.0917 1.12
309.0754 C18H13O5+ 1 309.0757 -1.04
310.0839 C18H14O5+ 1 310.0836 1.11
313.0702 C17H13O6+ 1 313.0707 -1.52
319.0602 C19H11O5+ 1 319.0601 0.25
322.0473 C18H10O6+ 1 322.0472 0.22
323.0547 C18H11O6+ 1 323.055 -1.04
337.0701 C19H13O6+ 1 337.0707 -1.65
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
65.0385 831265.9 17
78.0463 888401.7644 18
79.0541 1207509.3 25
91.0541 5366456.8 112
93.0697 287052.3 6
94.065 1193282.1 25
95.049 2216584.5 46
102.0463 1043151.687 21
103.0541 1252175.6 26
104.0493 681188.4335 14
105.0335 397198.4 8
105.0448 406765.4 8
105.0698 329559.6 6
106.0411 661530.7 13
106.065 1900369.2 39
107.049 919408.5 19
107.0728 1201069.79 25
115.0539 801007.9 16
117.0332 767294.8122 16
118.0411 912502 19
118.0649 2004848.8 42
119.049 776227.6 16
119.0728 1868502.222 39
120.0806 2190926.9 45
121.0282 758498.7121 15
121.0646 3311553.6 69
121.0884 2055817.8 43
122.036 714688 15
130.0413 1356585.2 28
131.049 1673047.9 35
132.057 1338849.5 28
133.0283 289588.5 6
133.052 573840.8 12
133.0647 1623935.5 34
134.036 799584.9 16
134.0598 823046.8 17
135.0439 924337.6 19
135.0677 595272.1 12
139.0536 561360.1545 11
145.0645 288150.5 6
146.0363 1457348.3 30
146.0599 1566562.5 32
147.044 1315873.6 27
147.0677 5504887.8 115
148.0755 6478245.6 136
149.023 664197.6837 13
149.0595 795635.7 16
149.0834 1346367.1 28
150.0307 260327 5
151.039 208062.4 4
152.0619 3288281.1 69
153.0697 3346958.1 70
158.036 1096657.6 23
159.0676 1010828.4 21
160.0515 944999.2 19
160.0755 690026.4 14
161.06 411863.8 8
162.0311 786262.2 16
162.0549 1322497.7 27
162.0914 226088.1 4
163.0387 733209.6 15
163.0538 1929054.222 40
164.0465 883744.6 18
164.0617 834923.1185 17
165.0545 1025723 21
165.0697 8540984.8 179
166.0774 1270373.1 26
167.0852 895074.4 18
168.0569 1365749.151 28
169.0649 1044100.757 21
174.0312 1595517.9 33
174.0549 2211989 46
175.0388 264604.5 5
175.0627 2616667.8 54
176.0465 1612847.5 33
176.0618 3080711.7 64
176.0704 3221540.2 67
177.0543 5072222.2 106
177.0697 2127887.2 44
177.0782 1200522.3 25
178.0775 5103378.3 107
179.0488 770646.3 16
179.07 332735.8 6
179.0853 1865748.5 39
180.0563 1198003.37 25
181.0646 8839329.8 185
182.0725 630994.9 13
183.0802 870964.4 18
188.0467 3684658.8 77
188.0706 1320800.2 27
189.0544 594515.8 12
189.0698 3973645.9 83
190.0496 851342 17
190.0776 946457.9 19
191.049 1604591.2 33
191.0573 10996311.2 230
191.0852 834973.4 17
192.0569 3142427 65
192.0653 506049.3 10
193.0647 4518719.9 94
193.0734 694355.1 14
194.0724 3414938.4 71
195.0803 3280778.3 68
196.0521 1021027.2 21
196.0879 320706.5 6
197.0599 974723.6972 20
202.0773 811540.5 17
203.0488 632636.2315 13
203.0574 3402152.6 71
203.0854 297276.8 6
204.0566 2403337 50
204.0654 4853998.8 101
205.0645 8239729.6 172
205.0732 47584449.7 999
206.0722 2576099.3 54
206.0809 6577298.7 138
207.0441 1927992.1 40
207.0801 2269493.2 47
208.0516 2284913.5 47
208.0878 581560.7 12
209.0595 9628870.1 202
210.0676 1095302 22
211.0753 1523328.2 31
216.0565 614401.9 12
217.0644 1224498.9 25
218.0723 1877553.9 39
218.0815 979176.6 20
219.0438 3065289.7 64
219.0806 1284232.1 26
220.0517 4402810.7 92
220.0967 9330901.8 195
221.0595 10152066.2 213
222.0311 1558494.854 32
222.0673 2739804.5 57
223.075 4251505.4 89
224.0465 765422.6851 16
224.0828 1349923.8 28
225.0549 812994.5385 17
225.0901 315668.7 6
226.0624 266940.5 5
231.044 565932.9 11
231.0804 256778.1 5
232.0517 2518975.7 52
233.0595 6800297.2 142
234.0674 4915969 103
235.039 1480976.4 31
235.075 4039715.7 84
236.0465 5765898.9 121
236.0832 622414.8 13
237.0544 14324161.2 300
238.0627 1323522.7 27
239.07 2401231.9 50
244.0517 272106.5 5
245.0596 814789.8 17
246.0305 284711.2 5
246.067 1170946.7 24
247.0387 2347853.2 49
247.0754 1363252.3 28
248.0464 2474352 51
248.0827 210208.6 4
249.0544 10101055 212
250.0622 2835381.7 59
251.07 5928446.1 124
252.0415 1431018 30
252.0783 1537249 32
253.0501 496557.9 10
253.0853 1147495.9 24
254.0568 566822.3 11
255.0648 897505.9 18
259.0392 214774.4 4
260.0458 198450.9 4
261.0541 3360340.4 70
262.0623 2867813.7 60
263.0338 912863.9834 19
263.0703 3679019.2 77
264.0416 3451670.6 72
264.0657 327092.4 6
264.078 1132547.1 23
265.0493 14421466.4 302
265.0856 840926.4 17
266.0573 3032923.9 63
266.0806 553058.9 11
267.0649 1849397.7 38
269.081 214789.7 4
273.0543 299748.9 6
275.0699 327684.1 6
276.0416 543189.6 11
277.0491 3527028.3 74
278.0571 1895643.8 39
279.065 5023691.7 105
280.0363 2102677.8 44
280.0729 3066311.9 64
281.0803 1665896.5 34
282.0527 224936.8 4
283.0592 1035390.6 21
285.0759 302186.3 6
289.0496 1137283.7 23
290.0574 717309.8 15
291.0656 1108883.7 23
292.0361 1674190 35
292.0725 231437.2 4
293.0442 1548834.7 32
293.0803 520295.8 10
294.0524 1282689.4 26
294.076 684183.1 14
295.0598 4640068.2 97
295.0964 240474.6 5
304.0367 235274.2 4
305.0435 714314.9 14
306.0516 945225.1 19
307.0599 3464776.8 72
308.0921 191258.3 4
309.0754 1643822 34
310.0839 269416.4 5
313.0702 215460.2 4
319.0602 281845.1 5
322.0473 221108.7 4
322.0702 601250.901 12
323.0547 342604.2 7
337.0701 206910 4
//
