ACCESSION: MSBNK-NaToxAq-NA001114
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 50%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-03di-1910000000-bf67110536e157875d63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.28
  69.0697 C5H9+ 1 69.0699 -2.32
  70.0651 C4H8N+ 1 70.0651 -0.38
  79.0542 C6H7+ 1 79.0542 0.11
  81.0699 C6H9+ 1 81.0699 -0.01
  83.0854 C6H11+ 1 83.0855 -1.16
  91.0542 C7H7+ 1 91.0542 -0.08
  93.0699 C7H9+ 1 93.0699 0.18
  95.0855 C7H11+ 1 95.0855 -0.25
  96.0808 C6H10N+ 1 96.0808 0.24
  98.0964 C6H12N+ 1 98.0964 -0.59
  105.0698 C8H9+ 1 105.0699 -0.31
  107.0855 C8H11+ 1 107.0855 -0.23
  109.1012 C8H13+ 1 109.1012 -0.02
  114.0912 C6H12NO+ 1 114.0913 -0.87
  117.0698 C9H9+ 1 117.0699 -0.45
  119.0856 C9H11+ 1 119.0855 0.24
  121.1011 C9H13+ 1 121.1012 -0.78
  123.0807 C8H11O+ 1 123.0804 2.02
  123.1167 C9H15+ 1 123.1168 -1.4
  124.112 C8H14N+ 1 124.1121 -0.38
  126.1277 C8H16N+ 1 126.1277 -0.43
  131.0854 C10H11+ 1 131.0855 -0.92
  133.1011 C10H13+ 1 133.1012 -0.31
  135.1168 C10H15+ 1 135.1168 -0.51
  145.1012 C11H13+ 1 145.1012 0.24
  147.1168 C11H15+ 1 147.1168 -0.17
  149.1325 C11H17+ 1 149.1325 0.13
  150.1281 C10H16N+ 1 150.1277 2.17
  151.1117 C10H15O+ 1 151.1117 -0.44
  159.1169 C12H15+ 1 159.1168 0.17
  161.1325 C12H17+ 1 161.1325 0.02
  163.1118 C11H15O+ 1 163.1117 0.29
  164.1433 C11H18N+ 1 164.1434 -0.77
  171.1167 C13H15+ 1 171.1168 -0.45
  173.1325 C13H17+ 1 173.1325 0.37
  175.1483 C13H19+ 1 175.1481 1.27
  185.1325 C14H17+ 1 185.1325 0.36
  187.1481 C14H19+ 1 187.1481 -0.04
  189.1636 C14H21+ 1 189.1638 -0.76
  199.1481 C15H19+ 1 199.1481 -0.09
  213.1636 C16H21+ 1 213.1638 -0.71
  215.1792 C16H23+ 1 215.1794 -1.21
  227.1792 C17H23+ 1 227.1794 -0.95
  255.2108 C19H27+ 1 255.2107 0.12
  273.2212 C19H29O+ 1 273.2213 -0.32
  398.342 C27H44NO+ 1 398.3417 0.66
  416.3522 C27H46NO2+ 1 416.3523 -0.23
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  67.0542 10438.2 22
  69.0697 3494.7 7
  70.0651 26517 56
  79.0542 23382.5 50
  81.0699 22189.7 47
  83.0854 2285.7 4
  91.0542 13375 28
  93.0699 23941.8 51
  95.0855 30835.6 66
  96.0808 2351.4 5
  98.0964 4063.8 8
  105.0698 29502.6 63
  107.0855 42519.2 91
  109.1012 18800.6 40
  114.0912 11879.7 25
  117.0698 6906.9 14
  119.0856 18519.6 39
  121.1011 22828.4 49
  123.0807 1996.9 4
  123.1167 7051.2 15
  124.112 51126.9 109
  126.1277 108782.4 233
  131.0854 14219.6 30
  133.1011 33204.6 71
  135.1168 32713.2 70
  145.1012 38094 81
  147.1168 94556.9 202
  149.1325 24066.7 51
  150.1281 1817.6 3
  151.1117 6870.7 14
  159.1169 55346.7 118
  161.1325 465364.5 999
  163.1118 12021.4 25
  164.1433 7313.8 15
  171.1167 3872.1 8
  173.1325 27716.3 59
  175.1483 6327.2 13
  185.1325 9161.2 19
  187.1481 8681.3 18
  189.1636 1885.2 4
  199.1481 13360.7 28
  213.1636 7514.3 16
  215.1792 5126.8 11
  227.1792 3026.5 6
  255.2108 90598.4 194
  273.2212 27903.5 59
  398.342 14477.3 31
  416.3522 20283.7 43
//