ACCESSION: MSBNK-NaToxAq-NA001115
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0492
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: splash10-0002-0589000000-79c8a0b3122533197ecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -1.04
119.0857 C9H11+ 1 119.0855 1.53
121.1012 C9H13+ 1 121.1012 -0.15
124.1121 C8H14N+ 1 124.1121 0.18
126.1278 C8H16N+ 1 126.1277 0.29
128.062 C10H8+ 1 128.0621 -0.46
129.07 C10H9+ 1 129.0699 0.6
131.0856 C10H11+ 1 131.0855 0.36
133.1013 C10H13+ 1 133.1012 0.6
135.1169 C10H15+ 1 135.1168 0.4
143.0855 C11H11+ 1 143.0855 -0.5
144.0932 C11H12+ 1 144.0934 -0.71
145.1013 C11H13+ 1 145.1012 0.56
147.1169 C11H15+ 1 147.1168 0.56
149.1326 C11H17+ 1 149.1325 0.95
151.1118 C10H15O+ 1 151.1117 0.07
157.1013 C12H13+ 1 157.1012 0.84
159.1169 C12H15+ 1 159.1168 0.75
161.1326 C12H17+ 1 161.1325 0.87
163.1118 C11H15O+ 1 163.1117 0.66
163.1481 C12H19+ 1 163.1481 0.05
171.1169 C13H15+ 1 171.1168 0.53
173.1326 C13H17+ 1 173.1325 0.99
175.1483 C13H19+ 1 175.1481 0.75
177.1276 C12H17O+ 1 177.1274 1.33
185.1327 C14H17+ 1 185.1325 0.94
187.1484 C14H19+ 1 187.1481 1.35
189.1638 C14H21+ 1 189.1638 0.13
191.1431 C13H19O+ 1 191.143 0.26
199.1482 C15H19+ 1 199.1481 0.6
201.1647 C15H21+ 1 201.1638 4.7
213.164 C16H21+ 1 213.1638 1.01
215.1795 C16H23+ 1 215.1794 0.13
226.1727 C17H22+ 1 226.1716 4.72
227.1797 C17H23+ 1 227.1794 1
255.2109 C19H27+ 1 255.2107 0.72
273.2213 C19H29O+ 1 273.2213 0.12
381.3155 C27H41O+ 1 381.3152 0.9
398.3419 C27H44NO+ 1 398.3417 0.51
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
105.0698 3497 2
119.0857 12462.5 7
121.1012 6799.9 4
124.1121 10583.4 6
126.1278 79711.6 48
128.062 3080.1 1
129.07 4973.9 3
131.0856 26658.1 16
133.1013 31853.1 19
135.1169 20804.7 12
143.0855 6287.6 3
144.0932 2821.2 1
145.1013 69532.3 41
147.1169 90954.5 54
149.1326 14632.8 8
151.1118 10098.4 6
157.1013 6243.4 3
159.1169 77228.6 46
161.1326 228605.7 138
163.1118 31760.4 19
163.1481 2576.4 1
171.1169 16390.7 9
173.1326 94872.9 57
175.1483 12165.3 7
177.1276 3176.3 1
185.1327 37909.9 22
187.1484 23884.9 14
189.1638 6251.1 3
191.1431 4354.2 2
199.1482 57362.6 34
201.1647 5172 3
213.164 44588.3 26
215.1795 19355.6 11
226.1727 2264.4 1
227.1797 33083.8 19
255.2109 805121.7 486
273.2213 586888.4 354
381.3155 2440.8 1
398.3419 1654380.8 999
//
