ACCESSION: MSBNK-NaToxAq-NA003708
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 105%; 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 2333
CH$NAME: Cevadine
CH$NAME: Veratrine
CH$NAME: [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H49NO9
CH$EXACT_MASS: 591.3407
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C
CH$IUPAC: InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
CH$LINK: CAS
62-59-9
CH$LINK: PUBCHEM
CID:5380394
CH$LINK: INCHIKEY
DBUCFOVFALNEOO-HWBIYQLFSA-N
CH$LINK: CHEMSPIDER
4528662
CH$LINK: COMPTOX
DTXSID4058237
AC$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 105% (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$CHROMATOGRAPHY: RETENTION_TIME 9.296 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 592.348
MS$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: splash10-01pa-1900000000-afff1a4ee6e0522ba4a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.86
67.0542 C5H7+ 1 67.0542 -0.47
68.0493 C4H6N+ 1 68.0495 -1.88
69.0697 C5H9+ 1 69.0699 -2.11
79.0542 C6H7+ 1 79.0542 -0.15
80.0493 C5H6N+ 1 80.0495 -2.35
81.07 C6H9+ 1 81.0699 1.36
82.0652 C5H8N+ 1 82.0651 0.85
83.0493 C5H7O+ 1 83.0491 1.4
84.0807 C5H10N+ 1 84.0808 -1.46
91.0543 C7H7+ 1 91.0542 0.47
93.0699 C7H9+ 1 93.0699 0.42
94.0652 C6H8N+ 1 94.0651 0.51
95.0727 C6H9N+ 1 95.073 -2.3
95.0853 C7H11+ 1 95.0855 -2.74
96.0808 C6H10N+ 1 96.0808 0.26
98.0965 C6H12N+ 1 98.0964 0.51
105.0699 C8H9+ 1 105.0699 -0.17
106.0651 C7H8N+ 1 106.0651 -0.06
107.0489 C7H7O+ 1 107.0491 -1.99
107.0731 C7H9N+ 1 107.073 1.09
108.0808 C7H10N+ 1 108.0808 -0.11
109.0645 C7H9O+ 1 109.0648 -2.29
109.0885 C7H11N+ 1 109.0886 -0.59
110.0965 C7H12N+ 1 110.0964 0.88
117.0575 C8H7N+ 1 117.0573 1.46
117.0697 C9H9+ 1 117.0699 -1.44
118.0652 C8H8N+ 1 118.0651 0.22
119.0729 C8H9N+ 1 119.073 -0.15
119.0853 C9H11+ 1 119.0855 -1.71
120.0808 C8H10N+ 1 120.0808 0.24
121.0647 C8H9O+ 1 121.0648 -0.78
122.0597 C7H8NO+ 1 122.06 -2.98
122.0963 C8H12N+ 1 122.0964 -0.74
124.112 C8H14N+ 1 124.1121 -0.35
125.1199 C8H15N+ 1 125.1199 -0.09
126.1279 C8H16N+ 1 126.1277 1.49
128.0623 C10H8+ 1 128.0621 1.97
129.0702 C10H9+ 1 129.0699 2.32
131.0725 C9H9N+ 1 131.073 -3.16
131.0856 C10H11+ 1 131.0855 0.31
132.0809 C9H10N+ 1 132.0808 0.57
133.0882 C9H11N+ 1 133.0886 -2.64
133.1016 C10H13+ 1 133.1012 3.18
134.0965 C9H12N+ 1 134.0964 0.57
136.0753 C8H10NO+ 1 136.0757 -2.96
136.112 C9H14N+ 1 136.1121 -0.34
138.1278 C9H16N+ 1 138.1277 0.22
141.0703 C11H9+ 1 141.0699 3.3
142.0774 C11H10+ 1 142.0777 -2.42
143.0851 C11H11+ 1 143.0855 -2.84
144.0807 C10H10N+ 1 144.0808 -0.69
145.0648 C10H9O+ 1 145.0648 0.29
145.0887 C10H11N+ 1 145.0886 0.99
146.0964 C10H12N+ 1 146.0964 -0.38
147.1044 C10H13N+ 1 147.1043 0.75
148.0762 C9H10NO+ 1 148.0757 3.17
148.1121 C10H14N+ 1 148.1121 0.02
149.1195 C10H15N+ 1 149.1199 -2.55
150.1276 C10H16N+ 1 150.1277 -0.81
152.1072 C9H14NO+ 1 152.107 1.65
154.1229 C9H16NO+ 1 154.1226 1.81
155.0851 C12H11+ 1 155.0855 -2.72
158.0967 C11H12N+ 1 158.0964 1.86
159.1037 C11H13N+ 1 159.1043 -3.62
160.1122 C11H14N+ 1 160.1121 0.88
161.1197 C11H15N+ 1 161.1199 -1.12
162.1278 C11H16N+ 1 162.1277 0.29
163.1323 C8H19O3+ 1 163.1329 -3.4
164.1069 C10H14NO+ 1 164.107 -0.79
164.1434 C11H18N+ 1 164.1434 0.28
165.0697 C13H9+ 1 165.0699 -0.87
165.1154 C10H15NO+ 1 165.1148 3.28
167.0853 C13H11+ 1 167.0855 -1.24
172.1118 C12H14N+ 1 172.1121 -1.37
174.1277 C12H16N+ 1 174.1277 -0.05
175.1353 C12H17N+ 1 175.1356 -1.62
176.1071 C11H14NO+ 1 176.107 0.43
176.143 C12H18N+ 1 176.1434 -1.87
177.1151 C11H15NO+ 1 177.1148 1.89
178.1228 C11H16NO+ 1 178.1226 0.67
180.138 C11H18NO+ 1 180.1383 -1.88
186.1277 C13H16N+ 1 186.1277 -0.18
188.1433 C13H18N+ 1 188.1434 -0.18
190.1227 C12H16NO+ 1 190.1226 0.18
190.159 C13H20N+ 1 190.159 -0.03
191.13 C12H17NO+ 1 191.1305 -2.22
192.1385 C12H18NO+ 1 192.1383 0.88
200.1429 C14H18N+ 1 200.1434 -2.53
204.1382 C13H18NO+ 1 204.1383 -0.67
206.1542 C13H20NO+ 1 206.1539 1.39
208.1691 C13H22NO+ 1 208.1696 -2.45
216.1373 C14H18NO+ 1 216.1383 -4.62
224.1438 C16H18N+ 1 224.1434 2
226.1592 C16H20N+ 1 226.159 0.55
230.1537 C15H20NO+ 1 230.1539 -1.16
522.0262 C31H8NO8+ 1 522.0244 3.28
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
55.0541 3629.7 108
67.0542 2101.7 62
68.0493 1140.6 34
69.0697 2788 83
79.0542 4408.1 131
80.0493 2065.2 61
81.07 3501.6 104
82.0652 3138.4 93
83.0493 2291.7 68
84.0807 2194.6 65
91.0543 5262.3 157
93.0699 1992.6 59
94.0652 4501.5 134
95.0727 1180.2 35
95.0853 1368.3 40
96.0808 12473.3 373
98.0965 7641 228
105.0699 5555.8 166
106.0651 2791.4 83
107.0489 1039.5 31
107.0731 3933 117
108.0808 5194.7 155
109.0645 1330.2 39
109.0885 1399.7 41
110.0965 6183.6 185
117.0575 1454 43
117.0697 1307.1 39
118.0652 2205.7 65
119.0729 2534.5 75
119.0853 2116.2 63
120.0808 4133.4 123
121.0647 1913.5 57
122.0597 1547.6 46
122.0963 4503.4 134
124.112 7813.2 233
125.1199 1581.2 47
126.1279 3497.3 104
128.0623 2149.4 64
129.0702 2827.5 84
131.0725 2222.1 66
131.0856 2081.3 62
132.0809 12521.5 374
133.0882 2302.3 68
133.1016 1029.3 30
134.0965 5321 159
136.0753 2321 69
136.112 5458.3 163
138.1278 32027.2 958
141.0703 1226.8 36
142.0774 1427.7 42
143.0851 2374.6 71
144.0807 2611.6 78
145.0648 1205.3 36
145.0887 2639.3 78
146.0964 9984.6 298
147.1044 3441.7 102
148.0762 2015.8 60
148.1121 16628.6 497
149.1195 2301.8 68
150.1276 9265 277
152.1072 2184.9 65
154.1229 2397.5 71
155.0851 1538.8 46
158.0967 4401.4 131
159.1037 1074.8 32
160.1122 8659.8 259
161.1197 2741.3 82
162.1278 33389.7 999
163.1323 2047.2 61
164.1069 2732.1 81
164.1434 23722.8 709
165.0697 1037.2 31
165.1154 1095.5 32
167.0853 1664.8 49
172.1118 2638.8 78
174.1277 19927.7 596
175.1353 2475.8 74
176.1071 10085.4 301
176.143 3875.6 115
177.1151 4666.3 139
178.1228 8533.2 255
180.138 2571.7 76
186.1277 2401.2 71
188.1433 25397 759
190.1227 20232 605
190.159 1292.8 38
191.13 2523.2 75
192.1385 5596.7 167
200.1429 2657.7 79
204.1382 3010.9 90
206.1542 3279 98
208.1691 1713.5 51
216.1373 1991.5 59
224.1438 1488.1 44
226.1592 1211.5 36
230.1537 1151.3 34
522.0262 1936.9 57
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