ACCESSION: MSBNK-NaToxAq-NA001116
RECORD_TITLE: Tomatidine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03di-1900000000-cebce8f667f679a1c7c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.73
  69.0699 C5H9+ 1 69.0699 0.77
  70.0651 C4H8N+ 1 70.0651 -0.7
  79.0542 C6H7+ 1 79.0542 0.11
  81.0699 C6H9+ 1 81.0699 -0.11
  83.0857 C6H11+ 1 83.0855 2.33
  91.0542 C7H7+ 1 91.0542 -0.33
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0855 C7H11+ 1 95.0855 -0.25
  96.0809 C6H10N+ 1 96.0808 1.35
  98.0964 C6H12N+ 1 98.0964 -0.59
  105.0698 C8H9+ 1 105.0699 -0.6
  107.0855 C8H11+ 1 107.0855 -0.45
  109.1011 C8H13+ 1 109.1012 -0.58
  114.0912 C6H12NO+ 1 114.0913 -1.14
  117.0698 C9H9+ 1 117.0699 -0.58
  119.0855 C9H11+ 1 119.0855 -0.46
  121.1011 C9H13+ 1 121.1012 -0.53
  123.0799 C8H11O+ 1 123.0804 -4.18
  123.1167 C9H15+ 1 123.1168 -0.84
  124.112 C8H14N+ 1 124.1121 -0.44
  126.1277 C8H16N+ 1 126.1277 -0.56
  131.0855 C10H11+ 1 131.0855 -0.57
  133.1011 C10H13+ 1 133.1012 -0.54
  135.1168 C10H15+ 1 135.1168 -0.39
  143.0857 C11H11+ 1 143.0855 1.53
  145.1011 C11H13+ 1 145.1012 -0.28
  147.1168 C11H15+ 1 147.1168 -0.38
  149.1325 C11H17+ 1 149.1325 0.13
  150.1278 C10H16N+ 1 150.1277 0.65
  151.1114 C10H15O+ 1 151.1117 -2.56
  157.1015 C12H13+ 1 157.1012 2.01
  159.1168 C12H15+ 1 159.1168 -0.12
  161.1324 C12H17+ 1 161.1325 -0.17
  163.1118 C11H15O+ 1 163.1117 0.57
  163.1479 C12H19+ 1 163.1481 -1.45
  164.1434 C11H18N+ 1 164.1434 0.07
  171.1173 C13H15+ 1 171.1168 2.76
  173.1325 C13H17+ 1 173.1325 0.02
  175.1483 C13H19+ 1 175.1481 0.75
  185.1325 C14H17+ 1 185.1325 -0.13
  187.1482 C14H19+ 1 187.1481 0.61
  199.148 C15H19+ 1 199.1481 -0.62
  213.164 C16H21+ 1 213.1638 0.86
  215.18 C16H23+ 1 215.1794 2.62
  226.1725 C17H22+ 1 226.1716 4.04
  227.1796 C17H23+ 1 227.1794 0.66
  255.2108 C19H27+ 1 255.2107 0.36
  273.2215 C19H29O+ 1 273.2213 0.91
  398.342 C27H44NO+ 1 398.3417 0.66
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0542 11347.6 29
  69.0699 2665.2 6
  70.0651 17133.2 44
  79.0542 31694.2 81
  81.0699 28223.5 72
  83.0857 2435.2 6
  91.0542 21233.3 54
  93.0699 34743.4 89
  95.0855 39350.2 101
  96.0809 3561.3 9
  98.0964 4817.2 12
  105.0698 52698.5 135
  107.0855 55602.2 143
  109.1011 20808 53
  114.0912 4264.2 10
  117.0698 6612.3 17
  119.0855 32280.2 83
  121.1011 21259.3 54
  123.0799 2405.1 6
  123.1167 5613.3 14
  124.112 41687 107
  126.1277 63893.4 164
  131.0855 15300.5 39
  133.1011 33189.5 85
  135.1168 24513.3 63
  143.0857 3082.5 7
  145.1011 35084.7 90
  147.1168 99136.5 255
  149.1325 19447.9 50
  150.1278 6827.1 17
  151.1114 2957 7
  157.1015 4650.9 11
  159.1168 50660.4 130
  161.1324 387589 999
  163.1118 6075.2 15
  163.1479 1646.1 4
  164.1434 10390.9 26
  171.1173 2921.7 7
  173.1325 26612.1 68
  175.1483 2417 6
  185.1325 6405.2 16
  187.1482 6804.6 17
  199.148 12299.4 31
  213.164 6526.3 16
  215.18 2291.7 5
  226.1725 1356.2 3
  227.1796 2529.3 6
  255.2108 31794.2 81
  273.2215 4066.4 10
  398.342 4130.6 10
//