ACCESSION: MSBNK-NaToxAq-NA002133
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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 217.0493
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-0589000000-b74fbc6a4debd430b93c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.1119 C8H14N+ 1 124.1121 -1.17
126.1278 C8H16N+ 1 126.1277 0.39
129.0705 C10H9+ 1 129.0699 4.86
131.0854 C10H11+ 1 131.0855 -1.18
133.1012 C10H13+ 1 133.1012 0.54
135.1169 C10H15+ 1 135.1168 0.52
145.1012 C11H13+ 1 145.1012 0.48
147.1168 C11H15+ 1 147.1168 -0.05
149.1327 C11H17+ 1 149.1325 1.48
151.1117 C10H15O+ 1 151.1117 -0.6
157.101 C12H13+ 1 157.1012 -1.43
159.1169 C12H15+ 1 159.1168 0.33
161.1325 C12H17+ 1 161.1325 0.14
163.1119 C11H15O+ 1 163.1117 0.76
171.1169 C13H15+ 1 171.1168 0.61
173.1325 C13H17+ 1 173.1325 0.09
175.1487 C13H19+ 1 175.1481 3.05
185.1327 C14H17+ 1 185.1325 1.29
187.1486 C14H19+ 1 187.1481 2.74
189.1633 C14H21+ 1 189.1638 -2.3
191.1438 C13H19O+ 1 191.143 3.75
199.148 C15H19+ 1 199.1481 -0.53
213.1638 C16H21+ 1 213.1638 -0.01
215.1795 C16H23+ 1 215.1794 0.4
227.1791 C17H23+ 1 227.1794 -1.39
255.2108 C19H27+ 1 255.2107 0.12
273.2212 C19H29O+ 1 273.2213 -0.3
398.3417 C27H44NO+ 1 398.3417 -0.11
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
124.1119 2222.3 5
126.1278 15576.7 41
129.0705 1278 3
131.0854 4264.9 11
133.1012 6019.2 15
135.1169 4631.9 12
145.1012 13618.2 36
147.1168 18619 49
149.1327 3107.7 8
151.1117 2146.6 5
157.101 2220.5 5
159.1169 23936.2 63
161.1325 73299.1 194
163.1119 5772.9 15
171.1169 3876.2 10
173.1325 20812.8 55
175.1487 1845.2 4
185.1327 6634.4 17
187.1486 4952.8 13
189.1633 1577 4
191.1438 1266.4 3
199.148 12113.4 32
213.1638 8700.5 23
215.1795 2864.8 7
227.1791 5758.2 15
255.2108 190464.9 504
273.2212 134534.6 356
398.3417 377415.4 999
//
