ACCESSION: MSBNK-NaToxAq-NA000857
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.007 min
AC$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: splash10-014i-0001900000-42139679569dbc5bd8a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.1276 C8H16N+ 1 126.1277 -0.7
131.0856 C10H11+ 1 131.0855 0.23
145.1012 C11H13+ 1 145.1012 0.11
147.1167 C11H15+ 1 147.1168 -0.54
159.1169 C12H15+ 1 159.1168 0.21
161.1324 C12H17+ 1 161.1325 -0.33
163.1116 C11H15O+ 1 163.1117 -0.8
173.1324 C13H17+ 1 173.1325 -0.57
199.1476 C15H19+ 1 199.1481 -2.83
213.1636 C16H21+ 1 213.1638 -0.91
227.1788 C17H23+ 1 227.1794 -2.73
255.2108 C19H27+ 1 255.2107 0.35
273.2212 C19H29O+ 1 273.2213 -0.18
398.3421 C27H44NO+ 1 398.3417 0.93
416.3522 C27H46NO2+ 1 416.3523 -0.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
126.1276 20407.6 4
131.0856 5159.1 1
145.1012 11018.9 2
147.1167 13294.2 2
159.1169 10420.6 2
161.1324 31937.5 7
163.1116 4987.1 1
173.1324 14322.4 3
199.1476 8839.4 1
213.1636 8257.5 1
227.1788 6219.5 1
255.2108 200068.3 45
273.2212 178093.3 40
398.3421 532120.8 119
416.3522 4431069 999
//
