ACCESSION: MSBNK-NaToxAq-NA001367
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 65%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.056 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0494
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: splash10-0002-0479000000-b26737bebb19b30a9fa0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.98
119.0856 C9H11+ 1 119.0855 0.65
121.1009 C9H13+ 1 121.1012 -2.18
124.1122 C8H14N+ 1 124.1121 0.98
126.1279 C8H16N+ 1 126.1277 1.01
128.0622 C10H8+ 1 128.0621 1.01
129.0695 C10H9+ 1 129.0699 -3.02
131.0857 C10H11+ 1 131.0855 1.43
133.1014 C10H13+ 1 133.1012 1.52
135.1169 C10H15+ 1 135.1168 0.84
143.0859 C11H11+ 1 143.0855 2.29
145.1014 C11H13+ 1 145.1012 1.36
147.117 C11H15+ 1 147.1168 1.31
149.1327 C11H17+ 1 149.1325 1.23
151.1119 C10H15O+ 1 151.1117 0.97
157.1015 C12H13+ 1 157.1012 2.02
159.1171 C12H15+ 1 159.1168 1.46
161.1327 C12H17+ 1 161.1325 1.58
163.1119 C11H15O+ 1 163.1117 1.24
171.1171 C13H15+ 1 171.1168 1.33
173.1327 C13H17+ 1 173.1325 1.41
175.1483 C13H19+ 1 175.1481 0.88
177.1271 C12H17O+ 1 177.1274 -1.58
185.1327 C14H17+ 1 185.1325 1.26
187.1482 C14H19+ 1 187.1481 0.5
189.1639 C14H21+ 1 189.1638 0.55
191.1435 C13H19O+ 1 191.143 2.33
199.1483 C15H19+ 1 199.1481 1.04
201.164 C15H21+ 1 201.1638 1.09
213.164 C16H21+ 1 213.1638 1.01
215.1793 C16H23+ 1 215.1794 -0.71
226.1725 C17H22+ 1 226.1716 3.98
227.1794 C17H23+ 1 227.1794 0.06
255.211 C19H27+ 1 255.2107 1.04
273.2215 C19H29O+ 1 273.2213 0.61
398.342 C27H44NO+ 1 398.3417 0.74
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
105.0698 1452.4 1
119.0856 2701.2 3
121.1009 2291.5 2
124.1122 3797.4 4
126.1279 35035.2 41
128.0622 1500.6 1
129.0695 1251.3 1
131.0857 10184.9 11
133.1014 10765.2 12
135.1169 8975 10
143.0859 2478.2 2
145.1014 31567.7 37
147.117 38088.5 44
149.1327 6136.6 7
151.1119 4063.8 4
157.1015 3152.7 3
159.1171 45567.4 53
161.1327 121495.4 142
163.1119 15540.3 18
171.1171 5791.1 6
173.1327 40958.5 48
175.1483 5062.1 5
177.1271 1759.7 2
185.1327 15536 18
187.1482 10669.2 12
189.1639 2401.3 2
191.1435 2752.9 3
199.1483 23375.1 27
201.164 2643.2 3
213.164 16201.5 19
215.1793 9221.8 10
226.1725 1317.3 1
227.1794 14386 16
255.211 390507.3 459
273.2215 294146.9 345
398.342 849594.2 999
//
