ACCESSION: MSBNK-NaToxAq-NA002082
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 125%; 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 125 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.426 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.07
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: splash10-002f-9300000000-00d4a512664f0f84526d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.31
66.0465 C5H6+ 1 66.0464 1.06
77.0386 C6H5+ 1 77.0386 0.43
79.0543 C6H7+ 1 79.0542 0.4
80.062 C6H8+ 1 80.0621 -0.06
81.0336 C5H5O+ 1 81.0335 1.79
82.0413 C5H6O+ 1 82.0413 -0.23
89.0386 C7H5+ 1 89.0386 0.16
90.0464 C7H6+ 1 90.0464 0.21
91.0542 C7H7+ 1 91.0542 0.01
92.0257 C6H4O+ 1 92.0257 0.67
93.0339 C6H5O+ 1 93.0335 3.99
94.0413 C6H6O+ 1 94.0413 -0.12
95.0492 C6H7O+ 1 95.0491 0.44
102.0463 C8H6+ 1 102.0464 -1.07
103.0543 C8H7+ 1 103.0542 1.02
105.0337 C7H5O+ 1 105.0335 1.98
107.0492 C7H7O+ 1 107.0491 0.18
108.0568 C7H8O+ 1 108.057 -1.78
110.0361 C6H6O2+ 1 110.0362 -0.97
115.0539 C9H7+ 1 115.0542 -2.8
117.0334 C8H5O+ 1 117.0335 -1.19
118.0413 C8H6O+ 1 118.0413 0.23
119.0492 C8H7O+ 1 119.0491 0.54
121.0285 C7H5O2+ 1 121.0284 0.85
135.0441 C8H7O2+ 1 135.0441 -0.03
136.0519 C8H8O2+ 1 136.0519 -0.15
146.0361 C9H6O2+ 1 146.0362 -1.18
147.0442 C9H7O2+ 1 147.0441 0.79
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0386 36448.3 354
66.0465 2050.6 19
77.0386 27071.5 263
79.0543 65805.9 640
80.062 9402.4 91
81.0336 2014.3 19
82.0413 7757.2 75
89.0386 29885.2 290
90.0464 29558.2 287
91.0542 102715 999
92.0257 3327.3 32
93.0339 1071.8 10
94.0413 7751.1 75
95.0492 5708.6 55
102.0463 1470.8 14
103.0543 3548.6 34
105.0337 1968.2 19
107.0492 52119.9 506
108.0568 1809.9 17
110.0361 4031.2 39
115.0539 1779.8 17
117.0334 1534.7 14
118.0413 29214.6 284
119.0492 6968 67
121.0285 1474.6 14
135.0441 8556.4 83
136.0519 5825.9 56
146.0361 4862 47
147.0442 2381.5 23
//
