ACCESSION: MSBNK-NaToxAq-NA001636
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 20
CH$NAME: Tomatidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H45NO2
CH$EXACT_MASS: 415.3450
CH$SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
CH$IUPAC: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
CH$LINK: INCHIKEY
XYNPYHXGMWJBLV-VXPJTDKGSA-N
CH$LINK: PUBCHEM
CID:65576
CH$LINK: COMPTOX
DTXSID0037102
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.008 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 416.3523
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-052b-0689000000-0f2627661f13b575de3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.83
119.0857 C9H11+ 1 119.0855 1.74
121.1012 C9H13+ 1 121.1012 0.07
124.1121 C8H14N+ 1 124.1121 0.27
126.1278 C8H16N+ 1 126.1277 0.72
128.0624 C10H8+ 1 128.0621 2.86
129.0701 C10H9+ 1 129.0699 1.42
130.0776 C10H10+ 1 130.0777 -0.83
131.0856 C10H11+ 1 131.0855 0.57
133.1013 C10H13+ 1 133.1012 0.57
135.1169 C10H15+ 1 135.1168 0.57
143.0857 C11H11+ 1 143.0855 1.53
144.0936 C11H12+ 1 144.0934 1.42
145.1013 C11H13+ 1 145.1012 0.78
147.1169 C11H15+ 1 147.1168 0.68
149.1326 C11H17+ 1 149.1325 0.98
151.1117 C10H15O+ 1 151.1117 -0.11
157.1012 C12H13+ 1 157.1012 0.24
159.117 C12H15+ 1 159.1168 1.01
161.1326 C12H17+ 1 161.1325 1
163.1119 C11H15O+ 1 163.1117 1.04
164.1434 C11H18N+ 1 164.1434 0.25
171.1171 C13H15+ 1 171.1168 1.37
173.1327 C13H17+ 1 173.1325 1.01
175.1482 C13H19+ 1 175.1481 0.47
177.1275 C12H17O+ 1 177.1274 0.69
185.1326 C14H17+ 1 185.1325 0.91
187.1483 C14H19+ 1 187.1481 1.13
189.1637 C14H21+ 1 189.1638 -0.42
191.1433 C13H19O+ 1 191.143 1.29
199.1482 C15H19+ 1 199.1481 0.35
201.1638 C15H21+ 1 201.1638 0.18
213.1639 C16H21+ 1 213.1638 0.51
215.1796 C16H23+ 1 215.1794 0.91
227.1797 C17H23+ 1 227.1794 1.14
253.1942 C19H25+ 1 253.1951 -3.56
255.2109 C19H27+ 1 255.2107 0.61
273.2213 C19H29O+ 1 273.2213 0.14
398.342 C27H44NO+ 1 398.3417 0.54
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
105.0698 2627.1 1
119.0857 12694.2 7
121.1012 5333 3
124.1121 10934.7 6
126.1278 85567 52
128.0624 4353.1 2
129.0701 8550.5 5
130.0776 2023.1 1
131.0856 32581.3 19
133.1013 36675.2 22
135.1169 18681.3 11
143.0857 7199.6 4
144.0936 4173.8 2
145.1013 76017.5 46
147.1169 102571.4 62
149.1326 14943.9 9
151.1117 9691.8 5
157.1012 8349.8 5
159.117 80473.8 48
161.1326 265475.6 161
163.1119 30874.4 18
164.1434 1939 1
171.1171 15277.8 9
173.1327 100433.7 61
175.1482 14544 8
177.1275 4072.2 2
185.1326 46697.4 28
187.1483 27436.9 16
189.1637 5859 3
191.1433 5378.9 3
199.1482 62837.9 38
201.1638 4562.1 2
213.1639 48488.2 29
215.1796 25442 15
227.1797 34335.9 20
253.1942 2211.6 1
255.2109 865579.7 526
273.2213 607582.8 369
398.342 1642244 999
//
