ACCESSION: MSBNK-NaToxAq-NA001491
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-08fr-3900000000-adabef50d68c038ce320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.37
  69.07 C5H9+ 1 69.0699 1.2
  70.0651 C4H8N+ 1 70.0651 0.13
  77.0387 C6H5+ 1 77.0386 1.25
  79.0543 C6H7+ 1 79.0542 0.48
  81.0699 C6H9+ 1 81.0699 0.58
  82.0652 C5H8N+ 1 82.0651 0.57
  83.0855 C6H11+ 1 83.0855 -0.15
  91.0543 C7H7+ 1 91.0542 0.44
  93.0699 C7H9+ 1 93.0699 0.57
  94.0652 C6H8N+ 1 94.0651 1.31
  95.0856 C7H11+ 1 95.0855 0.52
  96.0809 C6H10N+ 1 96.0808 1
  97.0649 C6H9O+ 1 97.0648 1.18
  98.0965 C6H12N+ 1 98.0964 0.41
  105.0699 C8H9+ 1 105.0699 0.25
  107.0855 C8H11+ 1 107.0855 0.19
  108.0809 C7H10N+ 1 108.0808 0.8
  109.1013 C8H13+ 1 109.1012 0.7
  110.0966 C7H12N+ 1 110.0964 1.5
  117.0699 C9H9+ 1 117.0699 0.25
  119.0856 C9H11+ 1 119.0855 0.39
  121.1012 C9H13+ 1 121.1012 0.15
  122.0969 C8H12N+ 1 122.0964 3.74
  123.1174 C9H15+ 1 123.1168 4.75
  124.1122 C8H14N+ 1 124.1121 0.92
  125.1199 C8H15N+ 1 125.1199 0.17
  126.1278 C8H16N+ 1 126.1277 0.22
  129.0698 C10H9+ 1 129.0699 -0.42
  131.0856 C10H11+ 1 131.0855 0.73
  133.1013 C10H13+ 1 133.1012 0.72
  135.1168 C10H15+ 1 135.1168 0.16
  136.1123 C9H14N+ 1 136.1121 1.65
  138.1279 C9H16N+ 1 138.1277 1.18
  143.0854 C11H11+ 1 143.0855 -0.81
  145.1013 C11H13+ 1 145.1012 0.84
  147.117 C11H15+ 1 147.1168 0.9
  148.112 C10H14N+ 1 148.1121 -0.4
  149.1327 C11H17+ 1 149.1325 1.54
  150.1278 C10H16N+ 1 150.1277 0.64
  157.1014 C12H13+ 1 157.1012 1.14
  159.117 C12H15+ 1 159.1168 1.17
  161.1326 C12H17+ 1 161.1325 1.01
  164.1436 C11H18N+ 1 164.1434 1.29
  171.1172 C13H15+ 1 171.1168 2.22
  173.1326 C13H17+ 1 173.1325 0.97
  185.1328 C14H17+ 1 185.1325 1.51
  187.1484 C14H19+ 1 187.1481 1.64
  199.1483 C15H19+ 1 199.1481 0.66
  213.1632 C16H21+ 1 213.1638 -2.71
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0542 13215.2 93
  69.07 3121.4 22
  70.0651 8130.6 57
  77.0387 2401.3 16
  79.0543 30439.9 215
  81.0699 24419.1 172
  82.0652 1212.5 8
  83.0855 1942.4 13
  91.0543 28737.8 203
  93.0699 39494.2 279
  94.0652 1914.3 13
  95.0856 29862 211
  96.0809 3776.3 26
  97.0649 1133.7 8
  98.0965 2725.8 19
  105.0699 77108.7 545
  107.0855 36233.1 256
  108.0809 2456.5 17
  109.1013 11288.2 79
  110.0966 1679.3 11
  117.0699 6424.2 45
  119.0856 41449.3 293
  121.1012 11058.3 78
  122.0969 1631.6 11
  123.1174 1054.6 7
  124.1122 16959.6 120
  125.1199 2020.1 14
  126.1278 21839.2 154
  129.0698 2542.5 17
  131.0856 11985.8 84
  133.1013 21431.4 151
  135.1168 7441.5 52
  136.1123 1468 10
  138.1279 1342.7 9
  143.0854 3860.8 27
  145.1013 17477 123
  147.117 38758.6 274
  148.112 1859.1 13
  149.1327 6238.9 44
  150.1278 7647.1 54
  157.1014 3025.8 21
  159.117 20700.7 146
  161.1326 141179.2 999
  164.1436 8125.3 57
  171.1172 3009.2 21
  173.1326 7352.7 52
  185.1328 3443.4 24
  187.1484 2768 19
  199.1483 2793.1 19
  213.1632 2427.3 17
//