ACCESSION: MSBNK-NaToxAq-NA001599
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 75%; 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 13
CH$NAME: Coniferaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.0630
CH$SMILES: COC1=CC(\C=C\C=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY
DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: PUBCHEM
CID:5280536
CH$LINK: COMPTOX
DTXSID10174685
AC$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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.411 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
MS$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: splash10-00kf-4900000000-ada7950464e87555fa9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.76
77.0386 C6H5+ 1 77.0386 0.64
79.0543 C6H7+ 1 79.0542 0.73
80.0621 C6H8+ 1 80.0621 1.15
89.0386 C7H5+ 1 89.0386 0.68
90.0465 C7H6+ 1 90.0464 0.93
91.0543 C7H7+ 1 91.0542 0.82
92.0257 C6H4O+ 1 92.0257 0.66
94.0414 C6H6O+ 1 94.0413 0.6
95.0492 C6H7O+ 1 95.0491 0.24
102.0462 C8H6+ 1 102.0464 -2.44
103.0543 C8H7+ 1 103.0542 0.77
105.0699 C8H9+ 1 105.0699 0.63
107.0492 C7H7O+ 1 107.0491 0.71
108.0571 C7H8O+ 1 108.057 1.27
110.0367 C6H6O2+ 1 110.0362 4.1
115.0544 C9H7+ 1 115.0542 1.29
118.0414 C8H6O+ 1 118.0413 0.93
119.0492 C8H7O+ 1 119.0491 0.86
121.0286 C7H5O2+ 1 121.0284 1.54
122.0364 C7H6O2+ 1 122.0362 1.03
123.0441 C7H7O2+ 1 123.0441 0.14
131.0492 C9H7O+ 1 131.0491 0.29
133.0649 C9H9O+ 1 133.0648 0.86
135.0441 C8H7O2+ 1 135.0441 0.69
136.052 C8H8O2+ 1 136.0519 0.8
137.0598 C8H9O2+ 1 137.0597 0.35
146.0364 C9H6O2+ 1 146.0362 1.11
147.0442 C9H7O2+ 1 147.0441 0.8
148.0517 C9H8O2+ 1 148.0519 -1.06
149.0602 C9H9O2+ 1 149.0597 3.55
150.0677 C9H10O2+ 1 150.0675 1.18
161.0599 C10H9O2+ 1 161.0597 1.21
163.0387 C9H7O3+ 1 163.039 -1.38
164.047 C9H8O3+ 1 164.0468 0.95
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 6625.1 21
77.0386 7763.6 24
79.0543 24839 79
80.0621 15773.8 50
89.0386 4531.7 14
90.0465 12605.3 40
91.0543 313470.9 999
92.0257 1148.8 3
94.0414 8649.7 27
95.0492 6171.2 19
102.0462 1666.9 5
103.0543 26908 85
105.0699 37914.4 120
107.0492 30105.4 95
108.0571 15545.4 49
110.0367 1262.7 4
115.0544 12762.3 40
118.0414 49712.8 158
119.0492 191561 610
121.0286 1788.7 5
122.0364 5110.9 16
123.0441 6703.7 21
131.0492 4723.9 15
133.0649 40341.1 128
135.0441 25319.3 80
136.052 92146.2 293
137.0598 5441.3 17
146.0364 75840.1 241
147.0442 69631 221
148.0517 2019.9 6
149.0602 1865.6 5
150.0677 6887.2 21
161.0599 25932.8 82
163.0387 3053.5 9
164.047 6063.9 19
//
